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

C13H10BrNO3S2 — CID 106696261

IUPAC5-acetyl-2-[(2-bromophenyl)sulfanylmethyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(=O)c1sc(CSc2ccccc2Br)nc1C(=O)O
InChIInChI=1S/C13H10BrNO3S2/c1-7(16)12-11(13(17)18)15-10(20-12)6-19-9-5-3-2-4-8(9)14/h2-5H,6H2,1H3,(H,17,18)
InChIKeyLQLULZXFPXTZKK-UHFFFAOYSA-N
MW372.27 g/mol
LogP4.10
Rot. Bonds5

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

5-acetyl-2-[(2-bromophenyl)sulfanylmethyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 106696261) has the molecular formula C13H10BrNO3S2 and a molecular weight of 372.27 g/mol. Its IUPAC name is 5-acetyl-2-[(2-bromophenyl)sulfanylmethyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-acetyl-2-[(2-bromophenyl)sulfanylmethyl]-1,3-thiazole-4-carboxylic acid
PubChem CID106696261
Molecular FormulaC13H10BrNO3S2
Molecular Weight372.27 g/mol
Exact Mass370.93
IUPAC Name5-acetyl-2-[(2-bromophenyl)sulfanylmethyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(=O)c1sc(CSc2ccccc2Br)nc1C(=O)O
InChIInChI=1S/C13H10BrNO3S2/c1-7(16)12-11(13(17)18)15-10(20-12)6-19-9-5-3-2-4-8(9)14/h2-5H,6H2,1H3,(H,17,18)
InChIKeyLQLULZXFPXTZKK-UHFFFAOYSA-N
XLogP4.10
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.27
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-acetyl-2-[(4-fluorophenyl)sulfanylmethyl]-1,3-thiazole-4-carboxylic acid
CID 106696260
2-[(2-bromophenyl)methyl]-5-methyl-1,3-thiazole-4-carboxylic acid
CID 115422776
5-acetyl-2-(methoxymethyl)-1,3-thiazole-4-carboxylic acid
CID 106696340
2-[(2-chlorophenyl)sulfanylmethyl]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 114359875
2-[(2-chlorophenyl)sulfanylmethyl]-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 104838467
1-[2-[(3-bromophenyl)sulfanylmethyl]-4-methyl-1,3-thiazol-5-yl]ethanone
CID 66161603
5-[(2-bromophenyl)sulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 36584053
methyl 3-[2-[(2-bromophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]propanoate
CID 107039787
5-acetyl-2-[2-(methoxymethyl)phenyl]-1,3-thiazole-4-carboxylic acid
CID 106696122
5-acetyl-2-butyl-1,3-thiazole-4-carboxylic acid
CID 106696405
2-[(2-bromophenyl)sulfanylmethyl]-4-(chloromethyl)-1,3-thiazole
CID 66142867
5-acetyl-2-(1-phenylethylamino)-1,3-thiazole-4-carboxylic acid
CID 106696708

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-[(2-bromophenyl)sulfanylmethyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-acetyl-2-[(2-bromophenyl)sulfanylmethyl]-1,3-thiazole-4-carboxylic acid (CID 106696261) is 5-acetyl-2-[(2-bromophenyl)sulfanylmethyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-acetyl-2-[(2-bromophenyl)sulfanylmethyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-acetyl-2-[(2-bromophenyl)sulfanylmethyl]-1,3-thiazole-4-carboxylic acid is CC(=O)c1sc(CSc2ccccc2Br)nc1C(=O)O.
What is the InChIKey of 5-acetyl-2-[(2-bromophenyl)sulfanylmethyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is LQLULZXFPXTZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrNO3S2/c1-7(16)12-11(13(17)18)15-10(20-12)6-19-9-5-3-2-4-8(9)14/h2-5H,6H2,1H3,(H,17,18).
What are the key properties of 5-acetyl-2-[(2-bromophenyl)sulfanylmethyl]-1,3-thiazole-4-carboxylic acid?
5-acetyl-2-[(2-bromophenyl)sulfanylmethyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 372.27 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-[(2-bromophenyl)sulfanylmethyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 106696261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).