2-[(5-chloro-3-fluoro-2-pyridinyl)sulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid

C10H6ClFN2O2S2 — CID 79728014

IUPAC2-[(5-chloro-3-fluoro-2-pyridinyl)sulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(Sc2ncc(Cl)cc2F)sc1C(=O)O
InChIInChI=1S/C10H6ClFN2O2S2/c1-4-7(9(15)16)17-10(14-4)18-8-6(12)2-5(11)3-13-8/h2-3H,1H3,(H,15,16)
InChIKeyPGSNEQKPJMJTMQ-UHFFFAOYSA-N
MW304.76 g/mol
LogP3.49
Rot. Bonds3

About 2-[(5-chloro-3-fluoro-2-pyridinyl)sulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid

2-[(5-chloro-3-fluoro-2-pyridinyl)sulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 79728014) has the molecular formula C10H6ClFN2O2S2 and a molecular weight of 304.76 g/mol. Its IUPAC name is 2-[(5-chloro-3-fluoro-2-pyridinyl)sulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(5-chloro-3-fluoro-2-pyridinyl)sulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID79728014
Molecular FormulaC10H6ClFN2O2S2
Molecular Weight304.76 g/mol
Exact Mass303.95
IUPAC Name2-[(5-chloro-3-fluoro-2-pyridinyl)sulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(Sc2ncc(Cl)cc2F)sc1C(=O)O
InChIInChI=1S/C10H6ClFN2O2S2/c1-4-7(9(15)16)17-10(14-4)18-8-6(12)2-5(11)3-13-8/h2-3H,1H3,(H,15,16)
InChIKeyPGSNEQKPJMJTMQ-UHFFFAOYSA-N
XLogP3.49
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.76
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3-bromo-5-methyl-2-pyridinyl)sulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 105366570
2-(3,6-dimethylpyrazin-2-yl)sulfanyl-4-methyl-1,3-thiazole-5-carboxylic acid
CID 65417316
4-[(5-chloro-3-fluoro-2-pyridinyl)sulfanyl]thiophene-2-carboxylic acid
CID 79728634
2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanyl-4-methyl-1,3-thiazole-5-carboxylic acid
CID 66078731
2-(2,1-benzothiazol-3-ylsulfanyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 66355706
2-[(5-chloro-3-fluoro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazole
CID 79733730
5-chloro-3-fluoro-2-(4-methylphenyl)sulfanylpyridine
CID 79733940
2-[(2-chloro-3-fluorophenyl)methylsulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 112651713
2-[(5-chloro-3-fluoro-2-pyridinyl)sulfanyl]-4-methylpyrimidine
CID 79734154
2-(4-cyano-5,6-dimethylpyridazin-3-yl)sulfanyl-4-methyl-1,3-thiazole-5-carboxylic acid
CID 80512838
2-[2-bromo-4-(trifluoromethyl)phenyl]sulfanyl-4-methyl-1,3-thiazole-5-carboxylic acid
CID 115511373
2-[(3-cyano-2,6-dimethyl-4-pyridinyl)sulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 81054024

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-3-fluoro-2-pyridinyl)sulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(5-chloro-3-fluoro-2-pyridinyl)sulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 79728014) is 2-[(5-chloro-3-fluoro-2-pyridinyl)sulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(5-chloro-3-fluoro-2-pyridinyl)sulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(5-chloro-3-fluoro-2-pyridinyl)sulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(Sc2ncc(Cl)cc2F)sc1C(=O)O.
What is the InChIKey of 2-[(5-chloro-3-fluoro-2-pyridinyl)sulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is PGSNEQKPJMJTMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClFN2O2S2/c1-4-7(9(15)16)17-10(14-4)18-8-6(12)2-5(11)3-13-8/h2-3H,1H3,(H,15,16).
What are the key properties of 2-[(5-chloro-3-fluoro-2-pyridinyl)sulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[(5-chloro-3-fluoro-2-pyridinyl)sulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 304.76 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-3-fluoro-2-pyridinyl)sulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 79728014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).