2-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]propanoic acid

C13H12ClNO2S2 — CID 43237495

IUPAC2-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]propanoic acid
SMILESCC(SCc1csc(-c2ccccc2Cl)n1)C(=O)O
InChIInChI=1S/C13H12ClNO2S2/c1-8(13(16)17)18-6-9-7-19-12(15-9)10-4-2-3-5-11(10)14/h2-5,7-8H,6H2,1H3,(H,16,17)
InChIKeyYHCGEAILMLUSTE-UHFFFAOYSA-N
MW313.83 g/mol
LogP4.17
Rot. Bonds5

About 2-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]propanoic acid

2-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]propanoic acid (PubChem CID 43237495) has the molecular formula C13H12ClNO2S2 and a molecular weight of 313.83 g/mol. Its IUPAC name is 2-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]propanoic acid
PubChem CID43237495
Molecular FormulaC13H12ClNO2S2
Molecular Weight313.83 g/mol
Exact Mass313.00
IUPAC Name2-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]propanoic acid
SMILESCC(SCc1csc(-c2ccccc2Cl)n1)C(=O)O
InChIInChI=1S/C13H12ClNO2S2/c1-8(13(16)17)18-6-9-7-19-12(15-9)10-4-2-3-5-11(10)14/h2-5,7-8H,6H2,1H3,(H,16,17)
InChIKeyYHCGEAILMLUSTE-UHFFFAOYSA-N
XLogP4.17
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.83
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methylsulfanyl]propanoic acid
CID 43241284
2-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propanoic acid
CID 43245176
(2R)-2-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]propanoic acid
CID 2376201
2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-propan-2-ylacetamide
CID 39084510
5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-2-ethyl-4-oxopentanoic acid
CID 161099484
2-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl-propan-2-ylamino]acetic acid
CID 60839308
2-[[2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 74586473
3-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]propane-1,2-diol
CID 79682554
N-[1-(2-chlorophenyl)ethyl]-2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]acetamide
CID 43031352
2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-(2-phenylpropyl)acetamide
CID 43017112
2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-[(2S)-2-phenylpropyl]acetamide
CID 9457086
N-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl]propan-2-amine
CID 60641063

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]propanoic acid?
The IUPAC name of 2-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]propanoic acid (CID 43237495) is 2-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]propanoic acid.
What is the SMILES notation for 2-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]propanoic acid?
The canonical SMILES for 2-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]propanoic acid is CC(SCc1csc(-c2ccccc2Cl)n1)C(=O)O.
What is the InChIKey of 2-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]propanoic acid?
The InChIKey is YHCGEAILMLUSTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO2S2/c1-8(13(16)17)18-6-9-7-19-12(15-9)10-4-2-3-5-11(10)14/h2-5,7-8H,6H2,1H3,(H,16,17).
What are the key properties of 2-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]propanoic acid?
2-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]propanoic acid has a molecular weight of 313.83 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]propanoic acid is sourced from PubChem (CID 43237495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).