2-[(2-chloro-3-fluorophenyl)methylsulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid

C12H9ClFNO2S2 — CID 112651713

IUPAC2-[(2-chloro-3-fluorophenyl)methylsulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(SCc2cccc(F)c2Cl)sc1C(=O)O
InChIInChI=1S/C12H9ClFNO2S2/c1-6-10(11(16)17)19-12(15-6)18-5-7-3-2-4-8(14)9(7)13/h2-4H,5H2,1H3,(H,16,17)
InChIKeyJNMPXNPWZODAKM-UHFFFAOYSA-N
MW317.79 g/mol
LogP4.23
Rot. Bonds4

About 2-[(2-chloro-3-fluorophenyl)methylsulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid

2-[(2-chloro-3-fluorophenyl)methylsulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 112651713) has the molecular formula C12H9ClFNO2S2 and a molecular weight of 317.79 g/mol. Its IUPAC name is 2-[(2-chloro-3-fluorophenyl)methylsulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(2-chloro-3-fluorophenyl)methylsulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID112651713
Molecular FormulaC12H9ClFNO2S2
Molecular Weight317.79 g/mol
Exact Mass316.97
IUPAC Name2-[(2-chloro-3-fluorophenyl)methylsulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(SCc2cccc(F)c2Cl)sc1C(=O)O
InChIInChI=1S/C12H9ClFNO2S2/c1-6-10(11(16)17)19-12(15-6)18-5-7-3-2-4-8(14)9(7)13/h2-4H,5H2,1H3,(H,16,17)
InChIKeyJNMPXNPWZODAKM-UHFFFAOYSA-N
XLogP4.23
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.79
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 107347812
2-[2-[(2,6-difluorophenyl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 114929988
2-[2-[(2-fluorophenyl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetamide
CID 46683590
2-[2-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 29080549
2-[2-[(2-fluoro-3-methoxyphenyl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 104791242
4-methyl-2-(3,3,3-trifluoropropylsulfanyl)-1,3-thiazole-5-carboxylic acid
CID 64554779
2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanyl-4-methyl-1,3-thiazole-5-carboxylic acid
CID 66078731
4-bromo-2-[(2-chloro-3-fluorophenyl)methylsulfanyl]benzoic acid
CID 115982651
2-[(5-chloro-3-fluoro-2-pyridinyl)sulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 79728014
2-[2-[(5-fluoro-2-methylphenyl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 105369882
2-[5-[(2-chloro-3-fluorophenyl)methylsulfanyl]tetrazol-1-yl]acetic acid
CID 112651716
2-[2-[(2-bromo-5-fluorophenyl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 29293504

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-3-fluorophenyl)methylsulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(2-chloro-3-fluorophenyl)methylsulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 112651713) is 2-[(2-chloro-3-fluorophenyl)methylsulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(2-chloro-3-fluorophenyl)methylsulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(2-chloro-3-fluorophenyl)methylsulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(SCc2cccc(F)c2Cl)sc1C(=O)O.
What is the InChIKey of 2-[(2-chloro-3-fluorophenyl)methylsulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is JNMPXNPWZODAKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClFNO2S2/c1-6-10(11(16)17)19-12(15-6)18-5-7-3-2-4-8(14)9(7)13/h2-4H,5H2,1H3,(H,16,17).
What are the key properties of 2-[(2-chloro-3-fluorophenyl)methylsulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[(2-chloro-3-fluorophenyl)methylsulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 317.79 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-3-fluorophenyl)methylsulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 112651713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).