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(±) -C3001a

CAT: 0127-BUP22415-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP22415-01Size:10 mg
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CAS Number
1374325-56-0
Synonyms
3-[[[4- (6-Methyl-2-benzothiazolyl) phenyl]amino]carbonyl]cyclopentanecarboxylic acid, Cyclopentanecarboxylic acid, 3-[[[4- (6-methyl-2-benzothiazolyl) phenyl]amino]carbonyl]-, (RS) -C3001a
Purity
≥98%
Smiles
O=C (O) C1CCC (C (=O) NC2=CC=C (C=C2) C3=NC=4C=CC (=CC4S3) C) C1

Chemical Information

3-((4-(6-Methylbenzo[d]thiazol-2-yl)phenyl)carbamoyl)cyclopentanecarboxylic acid
CAS Number1374325-56-0
PubChem CID56951739
IUPAC Name3-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl]cyclopentane-1-carboxylic acid
Molecular FormulaC21H20N2O3S
Molecular Weight380.5
XLogP3.9
Topological Polar Surface Area108
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Heavy Atom Count27
Formal Charge0
Complexity564
SMILES
CC1=CC2=C(C=C1)N=C(S2)C3=CC=C(C=C3)NC(=O)C4CCC(C4)C(=O)O
InChI
InChI=1S/C21H20N2O3S/c1-12-2-9-17-18(10-12)27-20(23-17)13-5-7-16(8-6-13)22-19(24)14-3-4-15(11-14)21(25)26/h2,5-10,14-15H,3-4,11H2,1H3,(H,22,24)(H,25,26)
InChIKey
OUAZWUKQRHZQNC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-((4-(6-Methylbenzo[d]thiazol-2-yl)phenyl)carbamoyl)cyclopentanecarboxylic acid
CAS: 1374325-56-0
CID: 56951739
Formula: C21H20N2O3S
MW: 380.5
Interactive 3D Structure
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Computed Properties
PropertyValue
Molecular Weight380.5
XLogP33.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass380.11946368
Monoisotopic Mass380.11946368
Topological Polar Surface Area108 Ų
Heavy Atom Count27
Formal Charge0
Complexity564
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
GTR19208932-01(±) -C3001a
HY-160789C3001a

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