2-[2-bromo-4-(trifluoromethyl)phenyl]sulfanyl-4-methyl-1,3-thiazole-5-carboxylic acid

C12H7BrF3NO2S2 — CID 115511373

IUPAC2-[2-bromo-4-(trifluoromethyl)phenyl]sulfanyl-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(Sc2ccc(C(F)(F)F)cc2Br)sc1C(=O)O
InChIInChI=1S/C12H7BrF3NO2S2/c1-5-9(10(18)19)21-11(17-5)20-8-3-2-6(4-7(8)13)12(14,15)16/h2-4H,1H3,(H,18,19)
InChIKeyVEBVQBNMUQCAMO-UHFFFAOYSA-N
MW398.23 g/mol
LogP5.08
Rot. Bonds3

About 2-[2-bromo-4-(trifluoromethyl)phenyl]sulfanyl-4-methyl-1,3-thiazole-5-carboxylic acid

2-[2-bromo-4-(trifluoromethyl)phenyl]sulfanyl-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 115511373) has the molecular formula C12H7BrF3NO2S2 and a molecular weight of 398.23 g/mol. Its IUPAC name is 2-[2-bromo-4-(trifluoromethyl)phenyl]sulfanyl-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-bromo-4-(trifluoromethyl)phenyl]sulfanyl-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID115511373
Molecular FormulaC12H7BrF3NO2S2
Molecular Weight398.23 g/mol
Exact Mass396.91
IUPAC Name2-[2-bromo-4-(trifluoromethyl)phenyl]sulfanyl-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(Sc2ccc(C(F)(F)F)cc2Br)sc1C(=O)O
InChIInChI=1S/C12H7BrF3NO2S2/c1-5-9(10(18)19)21-11(17-5)20-8-3-2-6(4-7(8)13)12(14,15)16/h2-4H,1H3,(H,18,19)
InChIKeyVEBVQBNMUQCAMO-UHFFFAOYSA-N
XLogP5.08
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.23
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-bromo-4-cyano-2-fluorophenyl)sulfanyl-4-methyl-1,3-thiazole-5-carboxylic acid
CID 107535753
2-[(3-bromo-5-methyl-2-pyridinyl)sulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 105366570
4-methyl-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxylic acid
CID 80568831
2-bromo-1-(4-methylphenyl)sulfanyl-4-(trifluoromethyl)benzene
CID 68683971
2-[(3-cyano-2,6-dimethyl-4-pyridinyl)sulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 81054024
1-[2-bromo-4-(trifluoromethyl)phenyl]sulfanyl-2,4-dimethylbenzene
CID 68681740
2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanyl-4-methyl-1,3-thiazole-5-carboxylic acid
CID 66078731
4-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]-1,3-thiazole-5-carboxylic acid
CID 87633596
4-methyl-2-(3,3,3-trifluoropropylsulfanyl)-1,3-thiazole-5-carboxylic acid
CID 64554779
4-(1,3-benzothiazol-2-ylsulfanyl)-3-bromobenzoic acid
CID 82800722
2-[(5-chloro-3-fluoro-2-pyridinyl)sulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 79728014
2-(3,6-dimethylpyrazin-2-yl)sulfanyl-4-methyl-1,3-thiazole-5-carboxylic acid
CID 65417316

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-(trifluoromethyl)phenyl]sulfanyl-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[2-bromo-4-(trifluoromethyl)phenyl]sulfanyl-4-methyl-1,3-thiazole-5-carboxylic acid (CID 115511373) is 2-[2-bromo-4-(trifluoromethyl)phenyl]sulfanyl-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[2-bromo-4-(trifluoromethyl)phenyl]sulfanyl-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[2-bromo-4-(trifluoromethyl)phenyl]sulfanyl-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(Sc2ccc(C(F)(F)F)cc2Br)sc1C(=O)O.
What is the InChIKey of 2-[2-bromo-4-(trifluoromethyl)phenyl]sulfanyl-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is VEBVQBNMUQCAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrF3NO2S2/c1-5-9(10(18)19)21-11(17-5)20-8-3-2-6(4-7(8)13)12(14,15)16/h2-4H,1H3,(H,18,19).
What are the key properties of 2-[2-bromo-4-(trifluoromethyl)phenyl]sulfanyl-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[2-bromo-4-(trifluoromethyl)phenyl]sulfanyl-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 398.23 g/mol, XLogP of 5.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-(trifluoromethyl)phenyl]sulfanyl-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 115511373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).