2-(3-bromo-4-cyano-2-fluorophenyl)sulfanyl-4-methyl-1,3-thiazole-5-carboxylic acid

C12H6BrFN2O2S2 — CID 107535753

IUPAC2-(3-bromo-4-cyano-2-fluorophenyl)sulfanyl-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(Sc2ccc(C#N)c(Br)c2F)sc1C(=O)O
InChIInChI=1S/C12H6BrFN2O2S2/c1-5-10(11(17)18)20-12(16-5)19-7-3-2-6(4-15)8(13)9(7)14/h2-3H,1H3,(H,17,18)
InChIKeyUKKBDHDTMHDZQC-UHFFFAOYSA-N
MW373.23 g/mol
LogP4.07
Rot. Bonds3

About 2-(3-bromo-4-cyano-2-fluorophenyl)sulfanyl-4-methyl-1,3-thiazole-5-carboxylic acid

2-(3-bromo-4-cyano-2-fluorophenyl)sulfanyl-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 107535753) has the molecular formula C12H6BrFN2O2S2 and a molecular weight of 373.23 g/mol. Its IUPAC name is 2-(3-bromo-4-cyano-2-fluorophenyl)sulfanyl-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(3-bromo-4-cyano-2-fluorophenyl)sulfanyl-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID107535753
Molecular FormulaC12H6BrFN2O2S2
Molecular Weight373.23 g/mol
Exact Mass371.90
IUPAC Name2-(3-bromo-4-cyano-2-fluorophenyl)sulfanyl-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(Sc2ccc(C#N)c(Br)c2F)sc1C(=O)O
InChIInChI=1S/C12H6BrFN2O2S2/c1-5-10(11(17)18)20-12(16-5)19-7-3-2-6(4-15)8(13)9(7)14/h2-3H,1H3,(H,17,18)
InChIKeyUKKBDHDTMHDZQC-UHFFFAOYSA-N
XLogP4.07
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.23
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3-cyano-2,6-dimethyl-4-pyridinyl)sulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 81054024
2-[2-bromo-4-(trifluoromethyl)phenyl]sulfanyl-4-methyl-1,3-thiazole-5-carboxylic acid
CID 115511373
4-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-2-bromo-3-fluorobenzonitrile
CID 107539612
2-[(6-cyano-5-nitro-2-pyridinyl)sulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 103470149
2-bromo-3-fluoro-4-(4-hydroxyphenyl)sulfanylbenzonitrile
CID 107539547
2-[2-(2-cyano-5-methylphenyl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 62307571
2-(4-cyano-5,6-dimethylpyridazin-3-yl)sulfanyl-4-methyl-1,3-thiazole-5-carboxylic acid
CID 80512838
2-(2,1-benzothiazol-3-ylsulfanyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 66355706
1-(3-bromo-4-cyano-2-fluorophenyl)-3-methylpyrazole-4-carboxylic acid
CID 107539648
2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanyl-4-methyl-1,3-thiazole-5-carboxylic acid
CID 66078731
2-(3,4-dicyanoanilino)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 107794681
methyl 2-(3-bromo-4-cyano-2-fluorophenyl)sulfanylacetate
CID 107536890

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-cyano-2-fluorophenyl)sulfanyl-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(3-bromo-4-cyano-2-fluorophenyl)sulfanyl-4-methyl-1,3-thiazole-5-carboxylic acid (CID 107535753) is 2-(3-bromo-4-cyano-2-fluorophenyl)sulfanyl-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(3-bromo-4-cyano-2-fluorophenyl)sulfanyl-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(3-bromo-4-cyano-2-fluorophenyl)sulfanyl-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(Sc2ccc(C#N)c(Br)c2F)sc1C(=O)O.
What is the InChIKey of 2-(3-bromo-4-cyano-2-fluorophenyl)sulfanyl-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is UKKBDHDTMHDZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6BrFN2O2S2/c1-5-10(11(17)18)20-12(16-5)19-7-3-2-6(4-15)8(13)9(7)14/h2-3H,1H3,(H,17,18).
What are the key properties of 2-(3-bromo-4-cyano-2-fluorophenyl)sulfanyl-4-methyl-1,3-thiazole-5-carboxylic acid?
2-(3-bromo-4-cyano-2-fluorophenyl)sulfanyl-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 373.23 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-cyano-2-fluorophenyl)sulfanyl-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 107535753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).