5-acetyl-2-[(4-fluorophenyl)sulfanylmethyl]-1,3-thiazole-4-carboxylic acid

C13H10FNO3S2 — CID 106696260

IUPAC5-acetyl-2-[(4-fluorophenyl)sulfanylmethyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(=O)c1sc(CSc2ccc(F)cc2)nc1C(=O)O
InChIInChI=1S/C13H10FNO3S2/c1-7(16)12-11(13(17)18)15-10(20-12)6-19-9-4-2-8(14)3-5-9/h2-5H,6H2,1H3,(H,17,18)
InChIKeyAXNICQSENJJJNP-UHFFFAOYSA-N
MW311.36 g/mol
LogP3.48
Rot. Bonds5

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

5-acetyl-2-[(4-fluorophenyl)sulfanylmethyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 106696260) has the molecular formula C13H10FNO3S2 and a molecular weight of 311.36 g/mol. Its IUPAC name is 5-acetyl-2-[(4-fluorophenyl)sulfanylmethyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-acetyl-2-[(4-fluorophenyl)sulfanylmethyl]-1,3-thiazole-4-carboxylic acid
PubChem CID106696260
Molecular FormulaC13H10FNO3S2
Molecular Weight311.36 g/mol
Exact Mass311.01
IUPAC Name5-acetyl-2-[(4-fluorophenyl)sulfanylmethyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(=O)c1sc(CSc2ccc(F)cc2)nc1C(=O)O
InChIInChI=1S/C13H10FNO3S2/c1-7(16)12-11(13(17)18)15-10(20-12)6-19-9-4-2-8(14)3-5-9/h2-5H,6H2,1H3,(H,17,18)
InChIKeyAXNICQSENJJJNP-UHFFFAOYSA-N
XLogP3.48
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-acetyl-2-[(2-bromophenyl)sulfanylmethyl]-1,3-thiazole-4-carboxylic acid
CID 106696261
methyl 2-[(4-fluorophenyl)sulfanylmethyl]-5-methyl-1,3-thiazole-4-carboxylate
CID 113306535
1-[2-[(3-fluorophenyl)sulfanylmethyl]-4-methyl-1,3-thiazol-5-yl]ethanone
CID 66070248
5-acetyl-2-(methoxymethyl)-1,3-thiazole-4-carboxylic acid
CID 106696340
4-ethyl-2-[(3-fluorophenyl)sulfanylmethyl]-1,3-thiazole-5-carboxylic acid
CID 104838402
2-[(4-chlorophenyl)sulfanylmethyl]-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 113459181
5-acetyl-2-butyl-1,3-thiazole-4-carboxylic acid
CID 106696405
N-[[4-ethyl-2-[(4-fluorophenyl)sulfanylmethyl]-1,3-thiazol-5-yl]methyl]ethanamine
CID 104841337
methyl 5-acetyl-2-[(2,4-difluorophenyl)methyl]-1,3-thiazole-4-carboxylate
CID 106696605
5-acetyl-2-[(6-methoxy-3-pyridinyl)methyl]-1,3-thiazole-4-carboxylic acid
CID 106696320
methyl 2-[(4-fluorophenyl)sulfanylmethyl]-1,3-thiazole-5-carboxylate
CID 80572631
2-[(4-fluorophenyl)sulfanylmethyl]-1,3-thiazol-4-ol
CID 130501476

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-[(4-fluorophenyl)sulfanylmethyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-acetyl-2-[(4-fluorophenyl)sulfanylmethyl]-1,3-thiazole-4-carboxylic acid (CID 106696260) is 5-acetyl-2-[(4-fluorophenyl)sulfanylmethyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-acetyl-2-[(4-fluorophenyl)sulfanylmethyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-acetyl-2-[(4-fluorophenyl)sulfanylmethyl]-1,3-thiazole-4-carboxylic acid is CC(=O)c1sc(CSc2ccc(F)cc2)nc1C(=O)O.
What is the InChIKey of 5-acetyl-2-[(4-fluorophenyl)sulfanylmethyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is AXNICQSENJJJNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FNO3S2/c1-7(16)12-11(13(17)18)15-10(20-12)6-19-9-4-2-8(14)3-5-9/h2-5H,6H2,1H3,(H,17,18).
What are the key properties of 5-acetyl-2-[(4-fluorophenyl)sulfanylmethyl]-1,3-thiazole-4-carboxylic acid?
5-acetyl-2-[(4-fluorophenyl)sulfanylmethyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 311.36 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-[(4-fluorophenyl)sulfanylmethyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 106696260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).