4-bromo-5-methyl-N-(4-methylphenyl)sulfonyl-5H-1,2-thiazole-2-carboxamide

C12H13BrN2O3S2 — CID 67924942

IUPAC4-bromo-5-methyl-N-(4-methylphenyl)sulfonyl-5H-1,2-thiazole-2-carboxamide
SMILESCc1ccc(S(=O)(=O)NC(=O)N2C=C(Br)C(C)S2)cc1
InChIInChI=1S/C12H13BrN2O3S2/c1-8-3-5-10(6-4-8)20(17,18)14-12(16)15-7-11(13)9(2)19-15/h3-7,9H,1-2H3,(H,14,16)
InChIKeyVPJSTUTVYNKVMK-UHFFFAOYSA-N
MW377.29 g/mol
LogP2.98
Rot. Bonds2

About 4-bromo-5-methyl-N-(4-methylphenyl)sulfonyl-5H-1,2-thiazole-2-carboxamide

4-bromo-5-methyl-N-(4-methylphenyl)sulfonyl-5H-1,2-thiazole-2-carboxamide (PubChem CID 67924942) has the molecular formula C12H13BrN2O3S2 and a molecular weight of 377.29 g/mol. Its IUPAC name is 4-bromo-5-methyl-N-(4-methylphenyl)sulfonyl-5H-1,2-thiazole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-5-methyl-N-(4-methylphenyl)sulfonyl-5H-1,2-thiazole-2-carboxamide
PubChem CID67924942
Molecular FormulaC12H13BrN2O3S2
Molecular Weight377.29 g/mol
Exact Mass375.96
IUPAC Name4-bromo-5-methyl-N-(4-methylphenyl)sulfonyl-5H-1,2-thiazole-2-carboxamide
SMILESCc1ccc(S(=O)(=O)NC(=O)N2C=C(Br)C(C)S2)cc1
InChIInChI=1S/C12H13BrN2O3S2/c1-8-3-5-10(6-4-8)20(17,18)14-12(16)15-7-11(13)9(2)19-15/h3-7,9H,1-2H3,(H,14,16)
InChIKeyVPJSTUTVYNKVMK-UHFFFAOYSA-N
XLogP2.98
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.29
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4,4-dimethyl-N-(4-methylphenyl)sulfonylpiperidine-1-carboxamide
CID 110749471
2-methyl-N-(4-methylphenyl)sulfonylpiperidine-1-carboxamide
CID 3434753
(4-methylphenyl)sulfonylurea;urea
CID 160676948
3-amino-N-(4-methylphenyl)sulfonyl-2-oxoazetidine-1-carboxamide
CID 23322466
2,2-dimethyl-N-(4-methylphenyl)sulfonyl-5-oxopyrrole-1-carboxamide
CID 137375505
N-(4-methylphenyl)sulfonylcyclopropanecarboxamide
CID 46179849
4-methoxy-N-(4-methylphenyl)sulfonylpiperidine-1-carboxamide
CID 110748344
N-(4-methylphenyl)sulfonyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carboxamide
CID 25047509
N-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxamide
CID 43835525
4-N-methyl-1-N-(4-methylphenyl)sulfonylpiperidine-1,4-dicarboxamide
CID 110350771
(4aS,8aR)-N-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxamide
CID 27055457
sulfamoyl N-(4-methylphenyl)sulfonylcarbamate
CID 10017321

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-methyl-N-(4-methylphenyl)sulfonyl-5H-1,2-thiazole-2-carboxamide?
The IUPAC name of 4-bromo-5-methyl-N-(4-methylphenyl)sulfonyl-5H-1,2-thiazole-2-carboxamide (CID 67924942) is 4-bromo-5-methyl-N-(4-methylphenyl)sulfonyl-5H-1,2-thiazole-2-carboxamide.
What is the SMILES notation for 4-bromo-5-methyl-N-(4-methylphenyl)sulfonyl-5H-1,2-thiazole-2-carboxamide?
The canonical SMILES for 4-bromo-5-methyl-N-(4-methylphenyl)sulfonyl-5H-1,2-thiazole-2-carboxamide is Cc1ccc(S(=O)(=O)NC(=O)N2C=C(Br)C(C)S2)cc1.
What is the InChIKey of 4-bromo-5-methyl-N-(4-methylphenyl)sulfonyl-5H-1,2-thiazole-2-carboxamide?
The InChIKey is VPJSTUTVYNKVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O3S2/c1-8-3-5-10(6-4-8)20(17,18)14-12(16)15-7-11(13)9(2)19-15/h3-7,9H,1-2H3,(H,14,16).
What are the key properties of 4-bromo-5-methyl-N-(4-methylphenyl)sulfonyl-5H-1,2-thiazole-2-carboxamide?
4-bromo-5-methyl-N-(4-methylphenyl)sulfonyl-5H-1,2-thiazole-2-carboxamide has a molecular weight of 377.29 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-methyl-N-(4-methylphenyl)sulfonyl-5H-1,2-thiazole-2-carboxamide is sourced from PubChem (CID 67924942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).