4-fluoro-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfonyl]benzoic acid

C12H10FNO4S2 — CID 43140892

IUPAC4-fluoro-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfonyl]benzoic acid
SMILESCc1nc(CS(=O)(=O)c2cc(C(=O)O)ccc2F)cs1
InChIInChI=1S/C12H10FNO4S2/c1-7-14-9(5-19-7)6-20(17,18)11-4-8(12(15)16)2-3-10(11)13/h2-5H,6H2,1H3,(H,15,16)
InChIKeyVZECMELVWBJXHF-UHFFFAOYSA-N
MW315.35 g/mol
LogP2.26
Rot. Bonds4

About 4-fluoro-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfonyl]benzoic acid

4-fluoro-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfonyl]benzoic acid (PubChem CID 43140892) has the molecular formula C12H10FNO4S2 and a molecular weight of 315.35 g/mol. Its IUPAC name is 4-fluoro-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfonyl]benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfonyl]benzoic acid
PubChem CID43140892
Molecular FormulaC12H10FNO4S2
Molecular Weight315.35 g/mol
Exact Mass315.00
IUPAC Name4-fluoro-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfonyl]benzoic acid
SMILESCc1nc(CS(=O)(=O)c2cc(C(=O)O)ccc2F)cs1
InChIInChI=1S/C12H10FNO4S2/c1-7-14-9(5-19-7)6-20(17,18)11-4-8(12(15)16)2-3-10(11)13/h2-5H,6H2,1H3,(H,15,16)
InChIKeyVZECMELVWBJXHF-UHFFFAOYSA-N
XLogP2.26
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 2-{[(2-methyl-1,3-thiazol-4-yl)methyl]sulfanyl}benzenecarboxylate
CID 4312670
2-{[(4-Methyl-1,3-thiazol-2-yl)sulfanyl]methyl}benzoic acid
CID 2999036
4-{[(4-Methyl-1,3-thiazol-2-yl)sulfanyl]methyl}benzoic acid
CID 3683918
2-(((2-Methyl-1,3-thiazol-4-yl)methyl)sulfanyl)benzoic acid
CID 16227676
4-(((1,3-Thiazol-4-yl)methyl)sulfanyl)benzoic acid
CID 16227932
Methyl 2,3-difluoro-5-[2-(2-methyl-1,3-thiazol-4-yl)ethylsulfamoyl]benzoate
CID 75378875
2-Fluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]benzoic acid
CID 58112046
3-Fluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]benzoic acid
CID 58112056
2,3-Difluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]benzoic acid
CID 58112060
2-fluoro-4-[(E)-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]benzoic acid
CID 58112127
2,3-difluoro-4-[(E)-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]benzoic acid
CID 58112131
3-fluoro-4-[(E)-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]benzoic acid
CID 58112162

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfonyl]benzoic acid?
The IUPAC name of 4-fluoro-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfonyl]benzoic acid (CID 43140892) is 4-fluoro-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfonyl]benzoic acid.
What is the SMILES notation for 4-fluoro-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfonyl]benzoic acid?
The canonical SMILES for 4-fluoro-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfonyl]benzoic acid is Cc1nc(CS(=O)(=O)c2cc(C(=O)O)ccc2F)cs1.
What is the InChIKey of 4-fluoro-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfonyl]benzoic acid?
The InChIKey is VZECMELVWBJXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FNO4S2/c1-7-14-9(5-19-7)6-20(17,18)11-4-8(12(15)16)2-3-10(11)13/h2-5H,6H2,1H3,(H,15,16).
What are the key properties of 4-fluoro-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfonyl]benzoic acid?
4-fluoro-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfonyl]benzoic acid has a molecular weight of 315.35 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfonyl]benzoic acid is sourced from PubChem (CID 43140892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).