N-methyl-3-nitro-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzamide

C12H12N4O4S — CID 103775110

IUPACN-methyl-3-nitro-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzamide
SMILESCNC(=O)c1ccc(NCc2csc(=O)[nH]2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H12N4O4S/c1-13-11(17)7-2-3-9(10(4-7)16(19)20)14-5-8-6-21-12(18)15-8/h2-4,6,14H,5H2,1H3,(H,13,17)(H,15,18)
InChIKeyDCYWEQJVIFZONT-UHFFFAOYSA-N
MW308.32 g/mol
LogP1.32
Rot. Bonds5

About N-methyl-3-nitro-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzamide

N-methyl-3-nitro-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzamide (PubChem CID 103775110) has the molecular formula C12H12N4O4S and a molecular weight of 308.32 g/mol. Its IUPAC name is N-methyl-3-nitro-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzamide.

Molecular Properties

Compound NameN-methyl-3-nitro-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzamide
PubChem CID103775110
Molecular FormulaC12H12N4O4S
Molecular Weight308.32 g/mol
Exact Mass308.06
IUPAC NameN-methyl-3-nitro-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzamide
SMILESCNC(=O)c1ccc(NCc2csc(=O)[nH]2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H12N4O4S/c1-13-11(17)7-2-3-9(10(4-7)16(19)20)14-5-8-6-21-12(18)15-8/h2-4,6,14H,5H2,1H3,(H,13,17)(H,15,18)
InChIKeyDCYWEQJVIFZONT-UHFFFAOYSA-N
XLogP1.32
TPSA117.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

3-amino-N-methyl-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzamide
CID 106379388
4-[(4-bromo-2-nitroanilino)methyl]-3H-1,3-thiazol-2-one
CID 103775094
4-[(4-methylsulfonyl-2-nitroanilino)methyl]-3H-1,3-thiazol-2-one
CID 103775116
4-[[2-nitro-4-(trifluoromethyl)anilino]methyl]-3H-1,3-thiazol-2-one
CID 103775092
4-[(2-nitroanilino)methyl]-3H-1,3-thiazol-2-one
CID 103775093
4-(benzylamino)-N-methyl-3-nitrobenzamide
CID 78906795
N-methyl-4-[(4-methyl-1,3-thiazol-5-yl)methylamino]-3-nitrobenzamide
CID 78929669
4-[(4,5-dimethoxy-2-nitroanilino)methyl]-3H-1,3-thiazol-2-one
CID 106382074
N-methyl-3-nitro-4-(3,3,3-trifluoropropylamino)benzamide
CID 79034012
N-methyl-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-3-nitrobenzamide
CID 78970979
4-(2,3-dimethylbutylamino)-N-methyl-3-nitrobenzamide
CID 78998693
N-methyl-4-(3-methylbutylamino)-3-nitrobenzamide
CID 47370288

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-nitro-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzamide?
The IUPAC name of N-methyl-3-nitro-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzamide (CID 103775110) is N-methyl-3-nitro-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzamide.
What is the SMILES notation for N-methyl-3-nitro-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzamide?
The canonical SMILES for N-methyl-3-nitro-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzamide is CNC(=O)c1ccc(NCc2csc(=O)[nH]2)c([N+](=O)[O-])c1.
What is the InChIKey of N-methyl-3-nitro-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzamide?
The InChIKey is DCYWEQJVIFZONT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O4S/c1-13-11(17)7-2-3-9(10(4-7)16(19)20)14-5-8-6-21-12(18)15-8/h2-4,6,14H,5H2,1H3,(H,13,17)(H,15,18).
What are the key properties of N-methyl-3-nitro-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzamide?
N-methyl-3-nitro-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzamide has a molecular weight of 308.32 g/mol, XLogP of 1.32, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-nitro-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzamide is sourced from PubChem (CID 103775110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).