SR 27897

CAT: 0926-LFA38185-02Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0926-LFA38185-02Size:50 mg

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CAS Number

136381-85-6

MDL Number

MFCD00868618

Smiles

C1=CC=C2C (=C1) C=C (N2CC (=O) O) C (=O) NC3=NC (=CS3) C4=CC=CC=C4Cl

Molecular Formula

C20H14ClN3O3S

Molecular Weight

411.86 g/mol

Controlled

Yes

Chemical Information

Lintitript

2-[2-[[[4-(2-chlorophenyl)-2-thiazolyl]amino]-oxomethyl]-1-indolyl]acetic acid is an indolyl carboxylic acid.

CAS Number	136381-85-6
PubChem CID	122077
IUPAC Name	2-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]indol-1-yl]acetic acid
Molecular Formula	C20H14ClN3O3S
Molecular Weight	411.9
XLogP	4.5
Topological Polar Surface Area	112
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Heavy Atom Count	28
Formal Charge	0
Complexity	595

SMILES

C1=CC=C2C(=C1)C=C(N2CC(=O)O)C(=O)NC3=NC(=CS3)C4=CC=CC=C4Cl

InChI

InChI=1S/C20H14ClN3O3S/c21-14-7-3-2-6-13(14)15-11-28-20(22-15)23-19(27)17-9-12-5-1-4-8-16(12)24(17)10-18(25)26/h1-9,11H,10H2,(H,25,26)(H,22,23,27)

InChIKey

ILNRQFBVVQUOLP-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 136381-85-6

CID: 122077

Formula: C20H14ClN3O3S

MW: 411.9

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	411.9
XLogP3	4.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Exact Mass	411.0444402
Monoisotopic Mass	411.0444402
Topological Polar Surface Area	112 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	595
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
B6965-50	SR 27897