N-(3-carbamoyl-1-methylpyrazol-4-yl)-2-(3-methylsulfonylphenyl)-1,3-thiazole-4-carboxamide;2-(3-methylsulfonylphenyl)-1,3-thiazole-4-carboxylic acid

C27H24N6O8S4 — CID 158962680

IUPACN-(3-carbamoyl-1-methylpyrazol-4-yl)-2-(3-methylsulfonylphenyl)-1,3-thiazole-4-carboxamide;2-(3-methylsulfonylphenyl)-1,3-thiazole-4-carboxylic acid
SMILESCS(=O)(=O)c1cccc(-c2nc(C(=O)O)cs2)c1.Cn1cc(NC(=O)c2csc(-c3cccc(S(C)(=O)=O)c3)n2)c(C(N)=O)n1
InChIInChI=1S/C16H15N5O4S2.C11H9NO4S2/c1-21-7-11(13(20-21)14(17)22)18-15(23)12-8-26-16(19-12)9-4-3-5-10(6-9)27(2,24)25;1-18(15,16)8-4-2-3-7(5-8)10-12-9(6-17-10)11(13)14/h3-8H,1-2H3,(H2,17,22)(H,18,23);2-6H,1H3,(H,13,14)
InChIKeyJMUWCYZBJGDRSD-UHFFFAOYSA-N
MW688.79 g/mol
LogP3.21
Rot. Bonds8

About N-(3-carbamoyl-1-methylpyrazol-4-yl)-2-(3-methylsulfonylphenyl)-1,3-thiazole-4-carboxamide;2-(3-methylsulfonylphenyl)-1,3-thiazole-4-carboxylic acid

N-(3-carbamoyl-1-methylpyrazol-4-yl)-2-(3-methylsulfonylphenyl)-1,3-thiazole-4-carboxamide;2-(3-methylsulfonylphenyl)-1,3-thiazole-4-carboxylic acid (PubChem CID 158962680) has the molecular formula C27H24N6O8S4 and a molecular weight of 688.79 g/mol. Its IUPAC name is N-(3-carbamoyl-1-methylpyrazol-4-yl)-2-(3-methylsulfonylphenyl)-1,3-thiazole-4-carboxamide;2-(3-methylsulfonylphenyl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound NameN-(3-carbamoyl-1-methylpyrazol-4-yl)-2-(3-methylsulfonylphenyl)-1,3-thiazole-4-carboxamide;2-(3-methylsulfonylphenyl)-1,3-thiazole-4-carboxylic acid
PubChem CID158962680
Molecular FormulaC27H24N6O8S4
Molecular Weight688.79 g/mol
Exact Mass688.05
IUPAC NameN-(3-carbamoyl-1-methylpyrazol-4-yl)-2-(3-methylsulfonylphenyl)-1,3-thiazole-4-carboxamide;2-(3-methylsulfonylphenyl)-1,3-thiazole-4-carboxylic acid
SMILESCS(=O)(=O)c1cccc(-c2nc(C(=O)O)cs2)c1.Cn1cc(NC(=O)c2csc(-c3cccc(S(C)(=O)=O)c3)n2)c(C(N)=O)n1
InChIInChI=1S/C16H15N5O4S2.C11H9NO4S2/c1-21-7-11(13(20-21)14(17)22)18-15(23)12-8-26-16(19-12)9-4-3-5-10(6-9)27(2,24)25;1-18(15,16)8-4-2-3-7(5-8)10-12-9(6-17-10)11(13)14/h3-8H,1-2H3,(H2,17,22)(H,18,23);2-6H,1H3,(H,13,14)
InChIKeyJMUWCYZBJGDRSD-UHFFFAOYSA-N
XLogP3.21
TPSA221.37 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.79
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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Related Compounds

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tris[[4-[4-[(1-methyl-3-pyridin-2-ylpyrazol-4-yl)carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl] phosphate
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Frequently Asked Questions

What is the IUPAC name of N-(3-carbamoyl-1-methylpyrazol-4-yl)-2-(3-methylsulfonylphenyl)-1,3-thiazole-4-carboxamide;2-(3-methylsulfonylphenyl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of N-(3-carbamoyl-1-methylpyrazol-4-yl)-2-(3-methylsulfonylphenyl)-1,3-thiazole-4-carboxamide;2-(3-methylsulfonylphenyl)-1,3-thiazole-4-carboxylic acid (CID 158962680) is N-(3-carbamoyl-1-methylpyrazol-4-yl)-2-(3-methylsulfonylphenyl)-1,3-thiazole-4-carboxamide;2-(3-methylsulfonylphenyl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for N-(3-carbamoyl-1-methylpyrazol-4-yl)-2-(3-methylsulfonylphenyl)-1,3-thiazole-4-carboxamide;2-(3-methylsulfonylphenyl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for N-(3-carbamoyl-1-methylpyrazol-4-yl)-2-(3-methylsulfonylphenyl)-1,3-thiazole-4-carboxamide;2-(3-methylsulfonylphenyl)-1,3-thiazole-4-carboxylic acid is CS(=O)(=O)c1cccc(-c2nc(C(=O)O)cs2)c1.Cn1cc(NC(=O)c2csc(-c3cccc(S(C)(=O)=O)c3)n2)c(C(N)=O)n1.
What is the InChIKey of N-(3-carbamoyl-1-methylpyrazol-4-yl)-2-(3-methylsulfonylphenyl)-1,3-thiazole-4-carboxamide;2-(3-methylsulfonylphenyl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is JMUWCYZBJGDRSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O4S2.C11H9NO4S2/c1-21-7-11(13(20-21)14(17)22)18-15(23)12-8-26-16(19-12)9-4-3-5-10(6-9)27(2,24)25;1-18(15,16)8-4-2-3-7(5-8)10-12-9(6-17-10)11(13)14/h3-8H,1-2H3,(H2,17,22)(H,18,23);2-6H,1H3,(H,13,14).
What are the key properties of N-(3-carbamoyl-1-methylpyrazol-4-yl)-2-(3-methylsulfonylphenyl)-1,3-thiazole-4-carboxamide;2-(3-methylsulfonylphenyl)-1,3-thiazole-4-carboxylic acid?
N-(3-carbamoyl-1-methylpyrazol-4-yl)-2-(3-methylsulfonylphenyl)-1,3-thiazole-4-carboxamide;2-(3-methylsulfonylphenyl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 688.79 g/mol, XLogP of 3.21, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-carbamoyl-1-methylpyrazol-4-yl)-2-(3-methylsulfonylphenyl)-1,3-thiazole-4-carboxamide;2-(3-methylsulfonylphenyl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 158962680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).