2-(3-cyano-4-propan-2-ylsulfonylphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid

C15H14N2O4S2 — CID 123411379

IUPAC2-(3-cyano-4-propan-2-ylsulfonylphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(-c2ccc(S(=O)(=O)C(C)C)c(C#N)c2)sc1C(=O)O
InChIInChI=1S/C15H14N2O4S2/c1-8(2)23(20,21)12-5-4-10(6-11(12)7-16)14-17-9(3)13(22-14)15(18)19/h4-6,8H,1-3H3,(H,18,19)
InChIKeyZGUJBPSDYWBCRB-UHFFFAOYSA-N
MW350.42 g/mol
LogP2.87
Rot. Bonds4

About 2-(3-cyano-4-propan-2-ylsulfonylphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid

2-(3-cyano-4-propan-2-ylsulfonylphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 123411379) has the molecular formula C15H14N2O4S2 and a molecular weight of 350.42 g/mol. Its IUPAC name is 2-(3-cyano-4-propan-2-ylsulfonylphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(3-cyano-4-propan-2-ylsulfonylphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID123411379
Molecular FormulaC15H14N2O4S2
Molecular Weight350.42 g/mol
Exact Mass350.04
IUPAC Name2-(3-cyano-4-propan-2-ylsulfonylphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(-c2ccc(S(=O)(=O)C(C)C)c(C#N)c2)sc1C(=O)O
InChIInChI=1S/C15H14N2O4S2/c1-8(2)23(20,21)12-5-4-10(6-11(12)7-16)14-17-9(3)13(22-14)15(18)19/h4-6,8H,1-3H3,(H,18,19)
InChIKeyZGUJBPSDYWBCRB-UHFFFAOYSA-N
XLogP2.87
TPSA108.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-cyano-4-(trifluoromethylsulfonyloxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 151263613
2-(3-cyano-1-propan-2-ylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 46853752
2-(4-cyano-7-hydroxynaphthalen-2-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 45381834
2-[3-cyano-1-(2-hydroxypropyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 91095374
2-(4-cyano-8-fluoro-7-hydroxynaphthalen-2-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 45381924
2-(4-cyano-6,8-difluoronaphthalen-2-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 58409525
4-methyl-2-(3-methyl-4-propan-2-ylsulfanylphenyl)-1,3-thiazole-5-carboxylic acid
CID 139312258
2-(3-chloro-4-methylphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 106817940
2-[3-cyano-5-deuterio-4-[4-(trifluoromethoxy)phenyl]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 77107454
methyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 67479596
4-methyl-2-[4-(2-methylpropyl)phenyl]-1,3-thiazole-5-carboxylic acid
CID 79018828
2-(7-cyano-2-pyridin-2-yl-1H-indol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 46896392

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyano-4-propan-2-ylsulfonylphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(3-cyano-4-propan-2-ylsulfonylphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid (CID 123411379) is 2-(3-cyano-4-propan-2-ylsulfonylphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(3-cyano-4-propan-2-ylsulfonylphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(3-cyano-4-propan-2-ylsulfonylphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(-c2ccc(S(=O)(=O)C(C)C)c(C#N)c2)sc1C(=O)O.
What is the InChIKey of 2-(3-cyano-4-propan-2-ylsulfonylphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is ZGUJBPSDYWBCRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O4S2/c1-8(2)23(20,21)12-5-4-10(6-11(12)7-16)14-17-9(3)13(22-14)15(18)19/h4-6,8H,1-3H3,(H,18,19).
What are the key properties of 2-(3-cyano-4-propan-2-ylsulfonylphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid?
2-(3-cyano-4-propan-2-ylsulfonylphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 350.42 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyano-4-propan-2-ylsulfonylphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 123411379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).