4E2RCat 50mg

CAT: 0628-A12337-50Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0628-A12337-50Size:50 mg

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CAS Number

432499-63-3

Chemical Information

4E2RCat

CAS Number	432499-63-3
PubChem CID	2287236
IUPAC Name	5-[5-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-2-chlorobenzoic acid
Molecular Formula	C22H14ClNO4S2
Molecular Weight	455.9
XLogP	5.4
Topological Polar Surface Area	128
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Heavy Atom Count	30
Formal Charge	0
Complexity	724

SMILES

C1=CC=C(C=C1)CN2C(=O)/C(=C/C3=CC=C(O3)C4=CC(=C(C=C4)Cl)C(=O)O)/SC2=S

InChI

InChI=1S/C22H14ClNO4S2/c23-17-8-6-14(10-16(17)21(26)27)18-9-7-15(28-18)11-19-20(25)24(22(29)30-19)12-13-4-2-1-3-5-13/h1-11H,12H2,(H,26,27)/b19-11-

InChIKey

WOBPZFKXPCYOLU-ODLFYWEKSA-N

Chemical Structure

2D Structure

CAS: 432499-63-3

CID: 2287236

Formula: C22H14ClNO4S2

MW: 455.9

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	455.9
XLogP3	5.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Exact Mass	455.0052780
Monoisotopic Mass	455.0052780
Topological Polar Surface Area	128 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	724
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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