4-[(3-chlorophenyl)sulfanylmethyl]-1,3-thiazole-2-carboxylic acid

C11H8ClNO2S2 — CID 62645923

IUPAC4-[(3-chlorophenyl)sulfanylmethyl]-1,3-thiazole-2-carboxylic acid
SMILESO=C(O)c1nc(CSc2cccc(Cl)c2)cs1
InChIInChI=1S/C11H8ClNO2S2/c12-7-2-1-3-9(4-7)16-5-8-6-17-10(13-8)11(14)15/h1-4,6H,5H2,(H,14,15)
InChIKeyKVPLDXVZDRKWMN-UHFFFAOYSA-N
MW285.78 g/mol
LogP3.79
Rot. Bonds4

About 4-[(3-chlorophenyl)sulfanylmethyl]-1,3-thiazole-2-carboxylic acid

4-[(3-chlorophenyl)sulfanylmethyl]-1,3-thiazole-2-carboxylic acid (PubChem CID 62645923) has the molecular formula C11H8ClNO2S2 and a molecular weight of 285.78 g/mol. Its IUPAC name is 4-[(3-chlorophenyl)sulfanylmethyl]-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-[(3-chlorophenyl)sulfanylmethyl]-1,3-thiazole-2-carboxylic acid
PubChem CID62645923
Molecular FormulaC11H8ClNO2S2
Molecular Weight285.78 g/mol
Exact Mass284.97
IUPAC Name4-[(3-chlorophenyl)sulfanylmethyl]-1,3-thiazole-2-carboxylic acid
SMILESO=C(O)c1nc(CSc2cccc(Cl)c2)cs1
InChIInChI=1S/C11H8ClNO2S2/c12-7-2-1-3-9(4-7)16-5-8-6-17-10(13-8)11(14)15/h1-4,6H,5H2,(H,14,15)
InChIKeyKVPLDXVZDRKWMN-UHFFFAOYSA-N
XLogP3.79
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.78
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2,5-dichlorophenyl)sulfanylmethyl]-1,3-thiazole-2-carboxylic acid
CID 43664392
[2-[(3-chlorophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]methanol
CID 66146896
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-1,3-thiazole-2-carboxylic acid
CID 43664426
4-[(3-methylphenyl)sulfanylmethyl]-1,3-thiazole-2-carbohydrazide
CID 63579999
4-[(3-chloro-4-fluorophenyl)sulfanylmethyl]-1,3-thiazole-2-carbohydrazide
CID 63581953
4-(methylsulfanylmethyl)-1,3-thiazole-2-carboxylic acid
CID 61024778
4-[(4-chloro-2-fluorophenoxy)methyl]-1,3-thiazole-2-carboxylic acid
CID 114267798
2-chloro-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoic acid
CID 113371620
4-[(3-amino-2-pyridinyl)sulfanylmethyl]-1,3-thiazole-2-carboxylic acid
CID 61319881
2-[(3-chlorophenyl)sulfanylmethyl]-1,3-thiazole-4-carbaldehyde
CID 66148273
3-chloro-4-[(3-chlorophenyl)sulfanylmethyl]benzoic acid
CID 102670308
2-amino-3-(3-chlorophenyl)sulfanylpropanoic acid
CID 62647718

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chlorophenyl)sulfanylmethyl]-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 4-[(3-chlorophenyl)sulfanylmethyl]-1,3-thiazole-2-carboxylic acid (CID 62645923) is 4-[(3-chlorophenyl)sulfanylmethyl]-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 4-[(3-chlorophenyl)sulfanylmethyl]-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 4-[(3-chlorophenyl)sulfanylmethyl]-1,3-thiazole-2-carboxylic acid is O=C(O)c1nc(CSc2cccc(Cl)c2)cs1.
What is the InChIKey of 4-[(3-chlorophenyl)sulfanylmethyl]-1,3-thiazole-2-carboxylic acid?
The InChIKey is KVPLDXVZDRKWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClNO2S2/c12-7-2-1-3-9(4-7)16-5-8-6-17-10(13-8)11(14)15/h1-4,6H,5H2,(H,14,15).
What are the key properties of 4-[(3-chlorophenyl)sulfanylmethyl]-1,3-thiazole-2-carboxylic acid?
4-[(3-chlorophenyl)sulfanylmethyl]-1,3-thiazole-2-carboxylic acid has a molecular weight of 285.78 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chlorophenyl)sulfanylmethyl]-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 62645923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).