2-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-3-phenylpropanoic acid

C13H12ClNO2S2 — CID 79772471

IUPAC2-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)SCc1cnc(Cl)s1
InChIInChI=1S/C13H12ClNO2S2/c14-13-15-7-10(19-13)8-18-11(12(16)17)6-9-4-2-1-3-5-9/h1-5,7,11H,6,8H2,(H,16,17)
InChIKeyKKZCHTCYGCRBIK-UHFFFAOYSA-N
MW313.83 g/mol
LogP3.73
Rot. Bonds6

About 2-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-3-phenylpropanoic acid

2-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-3-phenylpropanoic acid (PubChem CID 79772471) has the molecular formula C13H12ClNO2S2 and a molecular weight of 313.83 g/mol. Its IUPAC name is 2-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-3-phenylpropanoic acid
PubChem CID79772471
Molecular FormulaC13H12ClNO2S2
Molecular Weight313.83 g/mol
Exact Mass313.00
IUPAC Name2-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)SCc1cnc(Cl)s1
InChIInChI=1S/C13H12ClNO2S2/c14-13-15-7-10(19-13)8-18-11(12(16)17)6-9-4-2-1-3-5-9/h1-5,7,11H,6,8H2,(H,16,17)
InChIKeyKKZCHTCYGCRBIK-UHFFFAOYSA-N
XLogP3.73
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.83
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-chloro-3-pyridinyl)methylsulfanyl]-3-phenylpropanoic acid
CID 62472338
5-(benzylsulfanylmethyl)-2-chloro-1,3-thiazole
CID 1480673
2-[(2,5-dichlorophenyl)methylsulfanyl]-3-phenylpropanoic acid
CID 65318446
2-[(1-methylpyrazol-4-yl)methylsulfanyl]-3-phenylpropanoic acid
CID 54918860
(2S)-2-amino-3-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]propanoic acid
CID 107773244
2-[(1-ethylpyrazol-4-yl)methylsulfanyl]-3-phenylpropanoic acid
CID 62127557
2-[(5-bromothiophen-3-yl)methylsulfanyl]-3-phenylpropanoic acid
CID 60793189
2-(2,2-difluoroethylsulfanyl)-3-phenylpropanoic acid
CID 60922642
(2S)-2-[2-[(5-benzyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-3-(4-bromophenyl)propanoic acid
CID 2147674
2-[(2-cyano-3-pyridinyl)methylsulfanyl]-3-phenylpropanoic acid
CID 62890301
2-(2-hydroxypropylsulfanyl)-3-phenylpropanoic acid
CID 60884545
2-(3-amino-2-methyl-3-oxopropyl)sulfanyl-3-phenylpropanoic acid
CID 60793469

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-3-phenylpropanoic acid?
The IUPAC name of 2-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-3-phenylpropanoic acid (CID 79772471) is 2-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-3-phenylpropanoic acid?
The canonical SMILES for 2-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-3-phenylpropanoic acid is O=C(O)C(Cc1ccccc1)SCc1cnc(Cl)s1.
What is the InChIKey of 2-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-3-phenylpropanoic acid?
The InChIKey is KKZCHTCYGCRBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO2S2/c14-13-15-7-10(19-13)8-18-11(12(16)17)6-9-4-2-1-3-5-9/h1-5,7,11H,6,8H2,(H,16,17).
What are the key properties of 2-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-3-phenylpropanoic acid?
2-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-3-phenylpropanoic acid has a molecular weight of 313.83 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-3-phenylpropanoic acid is sourced from PubChem (CID 79772471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).