2-[(4-chlorophenyl)sulfanylmethyl]-4-ethyl-1,3-thiazole-5-carboxylic acid

C13H12ClNO2S2 — CID 113459181

IUPAC2-[(4-chlorophenyl)sulfanylmethyl]-4-ethyl-1,3-thiazole-5-carboxylic acid
SMILESCCc1nc(CSc2ccc(Cl)cc2)sc1C(=O)O
InChIInChI=1S/C13H12ClNO2S2/c1-2-10-12(13(16)17)19-11(15-10)7-18-9-5-3-8(14)4-6-9/h3-6H,2,7H2,1H3,(H,16,17)
InChIKeyGPAOVIBFJQNJJB-UHFFFAOYSA-N
MW313.83 g/mol
LogP4.35
Rot. Bonds5

About 2-[(4-chlorophenyl)sulfanylmethyl]-4-ethyl-1,3-thiazole-5-carboxylic acid

2-[(4-chlorophenyl)sulfanylmethyl]-4-ethyl-1,3-thiazole-5-carboxylic acid (PubChem CID 113459181) has the molecular formula C13H12ClNO2S2 and a molecular weight of 313.83 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)sulfanylmethyl]-4-ethyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(4-chlorophenyl)sulfanylmethyl]-4-ethyl-1,3-thiazole-5-carboxylic acid
PubChem CID113459181
Molecular FormulaC13H12ClNO2S2
Molecular Weight313.83 g/mol
Exact Mass313.00
IUPAC Name2-[(4-chlorophenyl)sulfanylmethyl]-4-ethyl-1,3-thiazole-5-carboxylic acid
SMILESCCc1nc(CSc2ccc(Cl)cc2)sc1C(=O)O
InChIInChI=1S/C13H12ClNO2S2/c1-2-10-12(13(16)17)19-11(15-10)7-18-9-5-3-8(14)4-6-9/h3-6H,2,7H2,1H3,(H,16,17)
InChIKeyGPAOVIBFJQNJJB-UHFFFAOYSA-N
XLogP4.35
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 ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-chlorophenyl)sulfanylmethyl]-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 104838467
4-ethyl-2-[(3-fluorophenyl)sulfanylmethyl]-1,3-thiazole-5-carboxylic acid
CID 104838402
4-ethyl-2-[(3-methylphenyl)sulfanylmethyl]-1,3-thiazole-5-carboxylic acid
CID 113459171
2-[(4-chlorophenyl)sulfanylmethyl]-4-cyclopropyl-1,3-thiazole-5-carboxylic acid
CID 114360231
4-ethyl-2-(ethylsulfanylmethyl)-1,3-thiazole-5-carboxylic acid
CID 104838393
2-(tert-butylsulfanylmethyl)-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 104838357
4-[(4-chlorophenyl)methyl]-2-propyl-1,3-thiazole-5-carboxylic acid
CID 82226937
2-[(4-chlorophenyl)methyl]-4-ethyl-1,3-thiazole-5-carbohydrazide
CID 82428450
4-ethyl-2-(naphthalen-2-ylmethyl)-1,3-thiazole-5-carboxylic acid
CID 83969610
[4-ethyl-2-(phenylsulfanylmethyl)-1,3-thiazol-5-yl]methanol
CID 82429154
5-acetyl-2-[(4-fluorophenyl)sulfanylmethyl]-1,3-thiazole-4-carboxylic acid
CID 106696260
4-ethyl-2-(propoxymethyl)-1,3-thiazole-5-carboxylic acid
CID 104838311

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)sulfanylmethyl]-4-ethyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(4-chlorophenyl)sulfanylmethyl]-4-ethyl-1,3-thiazole-5-carboxylic acid (CID 113459181) is 2-[(4-chlorophenyl)sulfanylmethyl]-4-ethyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(4-chlorophenyl)sulfanylmethyl]-4-ethyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(4-chlorophenyl)sulfanylmethyl]-4-ethyl-1,3-thiazole-5-carboxylic acid is CCc1nc(CSc2ccc(Cl)cc2)sc1C(=O)O.
What is the InChIKey of 2-[(4-chlorophenyl)sulfanylmethyl]-4-ethyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is GPAOVIBFJQNJJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO2S2/c1-2-10-12(13(16)17)19-11(15-10)7-18-9-5-3-8(14)4-6-9/h3-6H,2,7H2,1H3,(H,16,17).
What are the key properties of 2-[(4-chlorophenyl)sulfanylmethyl]-4-ethyl-1,3-thiazole-5-carboxylic acid?
2-[(4-chlorophenyl)sulfanylmethyl]-4-ethyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 313.83 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)sulfanylmethyl]-4-ethyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 113459181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).