2-methyl-5-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfonyl]benzoic acid

C14H15NO4S2 — CID 62071186

IUPAC2-methyl-5-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfonyl]benzoic acid
SMILESCc1ccc(S(=O)(=O)CCc2scnc2C)cc1C(=O)O
InChIInChI=1S/C14H15NO4S2/c1-9-3-4-11(7-12(9)14(16)17)21(18,19)6-5-13-10(2)15-8-20-13/h3-4,7-8H,5-6H2,1-2H3,(H,16,17)
InChIKeyLEAPJPBDEWOWPK-UHFFFAOYSA-N
MW325.41 g/mol
LogP2.47
Rot. Bonds5

About 2-methyl-5-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfonyl]benzoic acid

2-methyl-5-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfonyl]benzoic acid (PubChem CID 62071186) has the molecular formula C14H15NO4S2 and a molecular weight of 325.41 g/mol. Its IUPAC name is 2-methyl-5-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfonyl]benzoic acid.

Molecular Properties

Compound Name2-methyl-5-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfonyl]benzoic acid
PubChem CID62071186
Molecular FormulaC14H15NO4S2
Molecular Weight325.41 g/mol
Exact Mass325.04
IUPAC Name2-methyl-5-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfonyl]benzoic acid
SMILESCc1ccc(S(=O)(=O)CCc2scnc2C)cc1C(=O)O
InChIInChI=1S/C14H15NO4S2/c1-9-3-4-11(7-12(9)14(16)17)21(18,19)6-5-13-10(2)15-8-20-13/h3-4,7-8H,5-6H2,1-2H3,(H,16,17)
InChIKeyLEAPJPBDEWOWPK-UHFFFAOYSA-N
XLogP2.47
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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(2S)-3-methyl-2-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfonylamino]butanoic acid
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5-[2-(ethylamino)-2-oxoethyl]sulfonyl-2-methylbenzoic acid
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2-bromo-5-[2-(diethylamino)ethylsulfonyl]benzoic acid
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N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-phenylpropane-1-sulfonamide
CID 110718507

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfonyl]benzoic acid?
The IUPAC name of 2-methyl-5-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfonyl]benzoic acid (CID 62071186) is 2-methyl-5-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfonyl]benzoic acid.
What is the SMILES notation for 2-methyl-5-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfonyl]benzoic acid?
The canonical SMILES for 2-methyl-5-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfonyl]benzoic acid is Cc1ccc(S(=O)(=O)CCc2scnc2C)cc1C(=O)O.
What is the InChIKey of 2-methyl-5-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfonyl]benzoic acid?
The InChIKey is LEAPJPBDEWOWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4S2/c1-9-3-4-11(7-12(9)14(16)17)21(18,19)6-5-13-10(2)15-8-20-13/h3-4,7-8H,5-6H2,1-2H3,(H,16,17).
What are the key properties of 2-methyl-5-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfonyl]benzoic acid?
2-methyl-5-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfonyl]benzoic acid has a molecular weight of 325.41 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfonyl]benzoic acid is sourced from PubChem (CID 62071186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).