4-[(2-methylphenyl)methylsulfonylmethyl]-1,3-thiazole-2-carboxylic acid

C13H13NO4S2 — CID 62771748

IUPAC4-[(2-methylphenyl)methylsulfonylmethyl]-1,3-thiazole-2-carboxylic acid
SMILESCc1ccccc1CS(=O)(=O)Cc1csc(C(=O)O)n1
InChIInChI=1S/C13H13NO4S2/c1-9-4-2-3-5-10(9)7-20(17,18)8-11-6-19-12(14-11)13(15)16/h2-6H,7-8H2,1H3,(H,15,16)
InChIKeyHPFIXONYDKYJJN-UHFFFAOYSA-N
MW311.38 g/mol
LogP2.26
Rot. Bonds5

About 4-[(2-methylphenyl)methylsulfonylmethyl]-1,3-thiazole-2-carboxylic acid

4-[(2-methylphenyl)methylsulfonylmethyl]-1,3-thiazole-2-carboxylic acid (PubChem CID 62771748) has the molecular formula C13H13NO4S2 and a molecular weight of 311.38 g/mol. Its IUPAC name is 4-[(2-methylphenyl)methylsulfonylmethyl]-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-[(2-methylphenyl)methylsulfonylmethyl]-1,3-thiazole-2-carboxylic acid
PubChem CID62771748
Molecular FormulaC13H13NO4S2
Molecular Weight311.38 g/mol
Exact Mass311.03
IUPAC Name4-[(2-methylphenyl)methylsulfonylmethyl]-1,3-thiazole-2-carboxylic acid
SMILESCc1ccccc1CS(=O)(=O)Cc1csc(C(=O)O)n1
InChIInChI=1S/C13H13NO4S2/c1-9-4-2-3-5-10(9)7-20(17,18)8-11-6-19-12(14-11)13(15)16/h2-6H,7-8H2,1H3,(H,15,16)
InChIKeyHPFIXONYDKYJJN-UHFFFAOYSA-N
XLogP2.26
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(methylsulfonylmethyl)-1,3-thiazole-2-carboxylic acid
CID 61023178
4-(thiophen-2-ylsulfonylmethyl)-1,3-thiazole-2-carboxylic acid
CID 43664544
4-[[(2-hydroxyphenyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103267195
4-ethyl-1,3-thiazole-2-carboxylic acid
CID 39235458
4-[(2,3,6-trimethylphenoxy)methyl]-1,3-thiazole-2-carboxylic acid
CID 43664330
3-[(2-methylphenyl)methylsulfonylmethyl]benzoic acid
CID 60710313
4-[(3-methoxyphenyl)sulfonylmethyl]-1,3-thiazole-2-carboxylic acid
CID 43664542
4-(methylsulfanylmethyl)-1,3-thiazole-2-carboxylic acid
CID 61024778
[2-fluoro-3-[(2-methylphenyl)methylsulfonylmethyl]phenyl]methanamine
CID 107120125
4-[(4-phenylbutan-2-ylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103246064
1-(2-amino-1,3-thiazol-4-yl)-3-(2-methylphenyl)propan-2-one
CID 116575731
2-[2-(2-methylphenyl)ethyl]-1,3-thiazole-4-carboxylic acid
CID 82295816

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylphenyl)methylsulfonylmethyl]-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 4-[(2-methylphenyl)methylsulfonylmethyl]-1,3-thiazole-2-carboxylic acid (CID 62771748) is 4-[(2-methylphenyl)methylsulfonylmethyl]-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 4-[(2-methylphenyl)methylsulfonylmethyl]-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 4-[(2-methylphenyl)methylsulfonylmethyl]-1,3-thiazole-2-carboxylic acid is Cc1ccccc1CS(=O)(=O)Cc1csc(C(=O)O)n1.
What is the InChIKey of 4-[(2-methylphenyl)methylsulfonylmethyl]-1,3-thiazole-2-carboxylic acid?
The InChIKey is HPFIXONYDKYJJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4S2/c1-9-4-2-3-5-10(9)7-20(17,18)8-11-6-19-12(14-11)13(15)16/h2-6H,7-8H2,1H3,(H,15,16).
What are the key properties of 4-[(2-methylphenyl)methylsulfonylmethyl]-1,3-thiazole-2-carboxylic acid?
4-[(2-methylphenyl)methylsulfonylmethyl]-1,3-thiazole-2-carboxylic acid has a molecular weight of 311.38 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylphenyl)methylsulfonylmethyl]-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 62771748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).