4-methyl-2-[methyl(methylsulfonyl)amino]-N-(3-nitrophenyl)-1,3-thiazole-5-carboxamide

C13H14N4O5S2 — CID 100774035

IUPAC4-methyl-2-[methyl(methylsulfonyl)amino]-N-(3-nitrophenyl)-1,3-thiazole-5-carboxamide
SMILESCc1nc(N(C)S(C)(=O)=O)sc1C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H14N4O5S2/c1-8-11(23-13(14-8)16(2)24(3,21)22)12(18)15-9-5-4-6-10(7-9)17(19)20/h4-7H,1-3H3,(H,15,18)
InChIKeyZSWXNOACNJHTJT-UHFFFAOYSA-N
MW370.41 g/mol
LogP2.01
Rot. Bonds5

About 4-methyl-2-[methyl(methylsulfonyl)amino]-N-(3-nitrophenyl)-1,3-thiazole-5-carboxamide

4-methyl-2-[methyl(methylsulfonyl)amino]-N-(3-nitrophenyl)-1,3-thiazole-5-carboxamide (PubChem CID 100774035) has the molecular formula C13H14N4O5S2 and a molecular weight of 370.41 g/mol. Its IUPAC name is 4-methyl-2-[methyl(methylsulfonyl)amino]-N-(3-nitrophenyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-methyl-2-[methyl(methylsulfonyl)amino]-N-(3-nitrophenyl)-1,3-thiazole-5-carboxamide
PubChem CID100774035
Molecular FormulaC13H14N4O5S2
Molecular Weight370.41 g/mol
Exact Mass370.04
IUPAC Name4-methyl-2-[methyl(methylsulfonyl)amino]-N-(3-nitrophenyl)-1,3-thiazole-5-carboxamide
SMILESCc1nc(N(C)S(C)(=O)=O)sc1C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H14N4O5S2/c1-8-11(23-13(14-8)16(2)24(3,21)22)12(18)15-9-5-4-6-10(7-9)17(19)20/h4-7H,1-3H3,(H,15,18)
InChIKeyZSWXNOACNJHTJT-UHFFFAOYSA-N
XLogP2.01
TPSA122.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-methyl-2-(N-methylanilino)-N-(3-nitrophenyl)-1,3-thiazole-5-carboxamide
CID 30141715
4-methyl-2-(3-methylanilino)-N-(3-nitrophenyl)-1,3-thiazole-5-carboxamide
CID 23791669
2-(4-fluoroanilino)-4-methyl-N-(3-nitrophenyl)-1,3-thiazole-5-carboxamide
CID 30142383
2-(dimethylamino)-4-methyl-N-(3-methylphenyl)-1,3-thiazole-5-carboxamide
CID 75437740
2-(dimethylamino)-4-methyl-N-phenyl-1,3-thiazole-5-carboxamide
CID 8893174
2,5-dimethyl-N-(3-nitrophenyl)thiophene-3-carboxamide
CID 16960210
N-(3-acetamidophenyl)-4-methyl-2-(N-methylanilino)-1,3-thiazole-5-carboxamide
CID 30141884
4-amino-2-(ethylamino)-N-(3-nitrophenyl)-1,3-thiazole-5-carboxamide
CID 171133622
4-[(4-methoxyphenyl)sulfonyl-methylamino]-N-(3-nitrophenyl)benzamide
CID 1255625
2,5-dimethyl-N-(3-nitrophenyl)pyrazole-3-carboxamide
CID 16953136
2-methyl-N-(3-nitrophenyl)-1,3-benzothiazole-6-carboxamide
CID 976614
4-[benzenesulfonyl(methyl)amino]-N-(3-nitrophenyl)benzamide
CID 1320507

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[methyl(methylsulfonyl)amino]-N-(3-nitrophenyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-methyl-2-[methyl(methylsulfonyl)amino]-N-(3-nitrophenyl)-1,3-thiazole-5-carboxamide (CID 100774035) is 4-methyl-2-[methyl(methylsulfonyl)amino]-N-(3-nitrophenyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-methyl-2-[methyl(methylsulfonyl)amino]-N-(3-nitrophenyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-methyl-2-[methyl(methylsulfonyl)amino]-N-(3-nitrophenyl)-1,3-thiazole-5-carboxamide is Cc1nc(N(C)S(C)(=O)=O)sc1C(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 4-methyl-2-[methyl(methylsulfonyl)amino]-N-(3-nitrophenyl)-1,3-thiazole-5-carboxamide?
The InChIKey is ZSWXNOACNJHTJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O5S2/c1-8-11(23-13(14-8)16(2)24(3,21)22)12(18)15-9-5-4-6-10(7-9)17(19)20/h4-7H,1-3H3,(H,15,18).
What are the key properties of 4-methyl-2-[methyl(methylsulfonyl)amino]-N-(3-nitrophenyl)-1,3-thiazole-5-carboxamide?
4-methyl-2-[methyl(methylsulfonyl)amino]-N-(3-nitrophenyl)-1,3-thiazole-5-carboxamide has a molecular weight of 370.41 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[methyl(methylsulfonyl)amino]-N-(3-nitrophenyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 100774035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).