2-chlorobicyclo[2.2.0]hexa-1(4),2,5-triene;2-(4-phenyl-1,3-thiazol-2-yl)-2-sulfanylacetic acid

C17H12ClNO2S2 — CID 21408462

IUPAC2-chlorobicyclo[2.2.0]hexa-1(4),2,5-triene;2-(4-phenyl-1,3-thiazol-2-yl)-2-sulfanylacetic acid
SMILESClc1cc2ccc1=2.O=C(O)C(S)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C11H9NO2S2.C6H3Cl/c13-11(14)9(15)10-12-8(6-16-10)7-4-2-1-3-5-7;7-6-3-4-1-2-5(4)6/h1-6,9,15H,(H,13,14);1-3H
InChIKeyYLTCTIGREZZATB-UHFFFAOYSA-N
MW361.88 g/mol
LogP4.81
Rot. Bonds3

About 2-chlorobicyclo[2.2.0]hexa-1(4),2,5-triene;2-(4-phenyl-1,3-thiazol-2-yl)-2-sulfanylacetic acid

2-chlorobicyclo[2.2.0]hexa-1(4),2,5-triene;2-(4-phenyl-1,3-thiazol-2-yl)-2-sulfanylacetic acid (PubChem CID 21408462) has the molecular formula C17H12ClNO2S2 and a molecular weight of 361.88 g/mol. Its IUPAC name is 2-chlorobicyclo[2.2.0]hexa-1(4),2,5-triene;2-(4-phenyl-1,3-thiazol-2-yl)-2-sulfanylacetic acid.

Molecular Properties

Compound Name2-chlorobicyclo[2.2.0]hexa-1(4),2,5-triene;2-(4-phenyl-1,3-thiazol-2-yl)-2-sulfanylacetic acid
PubChem CID21408462
Molecular FormulaC17H12ClNO2S2
Molecular Weight361.88 g/mol
Exact Mass361.00
IUPAC Name2-chlorobicyclo[2.2.0]hexa-1(4),2,5-triene;2-(4-phenyl-1,3-thiazol-2-yl)-2-sulfanylacetic acid
SMILESClc1cc2ccc1=2.O=C(O)C(S)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C11H9NO2S2.C6H3Cl/c13-11(14)9(15)10-12-8(6-16-10)7-4-2-1-3-5-7;7-6-3-4-1-2-5(4)6/h1-6,9,15H,(H,13,14);1-3H
InChIKeyYLTCTIGREZZATB-UHFFFAOYSA-N
XLogP4.81
TPSA50.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.88
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-sulfanylacetic acid
CID 21408386
3-methyl-2-(4-phenyl-1,3-thiazol-2-yl)butanoic acid
CID 116967222
bicyclo[2.2.0]hexa-1(4),2,5-trien-2-amine;2-chloro-4-phenyl-1,3-thiazole
CID 21408763
4-phenyl-2-propan-2-yl-1,3-thiazole
CID 604821
3-(2-propan-2-yl-1,3-thiazol-4-yl)benzoic acid
CID 55165398
3-chloro-N-methyl-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 1175846
2-chloro-4-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzoic acid
CID 118577090
3-methyl-2-(4-phenyl-1,3-thiazol-2-yl)butan-1-ol
CID 116967334
3-amino-2-methyl-N-[1-(4-phenyl-1,3-thiazol-2-yl)ethyl]butanamide
CID 120500624
1-(3,4-dichlorophenyl)-3-(4-phenyl-1,3-thiazol-2-yl)urea
CID 978585
4-(4-phenylphenyl)-1,3-thiazole-2-carboxylic acid
CID 79567342
2-fluoro-3-(4-phenyl-1,3-thiazol-2-yl)propanoic acid
CID 79817950

Frequently Asked Questions

What is the IUPAC name of 2-chlorobicyclo[2.2.0]hexa-1(4),2,5-triene;2-(4-phenyl-1,3-thiazol-2-yl)-2-sulfanylacetic acid?
The IUPAC name of 2-chlorobicyclo[2.2.0]hexa-1(4),2,5-triene;2-(4-phenyl-1,3-thiazol-2-yl)-2-sulfanylacetic acid (CID 21408462) is 2-chlorobicyclo[2.2.0]hexa-1(4),2,5-triene;2-(4-phenyl-1,3-thiazol-2-yl)-2-sulfanylacetic acid.
What is the SMILES notation for 2-chlorobicyclo[2.2.0]hexa-1(4),2,5-triene;2-(4-phenyl-1,3-thiazol-2-yl)-2-sulfanylacetic acid?
The canonical SMILES for 2-chlorobicyclo[2.2.0]hexa-1(4),2,5-triene;2-(4-phenyl-1,3-thiazol-2-yl)-2-sulfanylacetic acid is Clc1cc2ccc1=2.O=C(O)C(S)c1nc(-c2ccccc2)cs1.
What is the InChIKey of 2-chlorobicyclo[2.2.0]hexa-1(4),2,5-triene;2-(4-phenyl-1,3-thiazol-2-yl)-2-sulfanylacetic acid?
The InChIKey is YLTCTIGREZZATB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO2S2.C6H3Cl/c13-11(14)9(15)10-12-8(6-16-10)7-4-2-1-3-5-7;7-6-3-4-1-2-5(4)6/h1-6,9,15H,(H,13,14);1-3H.
What are the key properties of 2-chlorobicyclo[2.2.0]hexa-1(4),2,5-triene;2-(4-phenyl-1,3-thiazol-2-yl)-2-sulfanylacetic acid?
2-chlorobicyclo[2.2.0]hexa-1(4),2,5-triene;2-(4-phenyl-1,3-thiazol-2-yl)-2-sulfanylacetic acid has a molecular weight of 361.88 g/mol, XLogP of 4.81, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chlorobicyclo[2.2.0]hexa-1(4),2,5-triene;2-(4-phenyl-1,3-thiazol-2-yl)-2-sulfanylacetic acid is sourced from PubChem (CID 21408462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).