methyl 2-[(2-methyl-3-nitrobenzoyl)amino]-1,3-thiazole-5-carboxylate

C13H11N3O5S — CID 31769618

IUPACmethyl 2-[(2-methyl-3-nitrobenzoyl)amino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(NC(=O)c2cccc([N+](=O)[O-])c2C)s1
InChIInChI=1S/C13H11N3O5S/c1-7-8(4-3-5-9(7)16(19)20)11(17)15-13-14-6-10(22-13)12(18)21-2/h3-6H,1-2H3,(H,14,15,17)
InChIKeyPEWCONNMVYOYAU-UHFFFAOYSA-N
MW321.31 g/mol
LogP2.40
Rot. Bonds4

About methyl 2-[(2-methyl-3-nitrobenzoyl)amino]-1,3-thiazole-5-carboxylate

methyl 2-[(2-methyl-3-nitrobenzoyl)amino]-1,3-thiazole-5-carboxylate (PubChem CID 31769618) has the molecular formula C13H11N3O5S and a molecular weight of 321.31 g/mol. Its IUPAC name is methyl 2-[(2-methyl-3-nitrobenzoyl)amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2-methyl-3-nitrobenzoyl)amino]-1,3-thiazole-5-carboxylate
PubChem CID31769618
Molecular FormulaC13H11N3O5S
Molecular Weight321.31 g/mol
Exact Mass321.04
IUPAC Namemethyl 2-[(2-methyl-3-nitrobenzoyl)amino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(NC(=O)c2cccc([N+](=O)[O-])c2C)s1
InChIInChI=1S/C13H11N3O5S/c1-7-8(4-3-5-9(7)16(19)20)11(17)15-13-14-6-10(22-13)12(18)21-2/h3-6H,1-2H3,(H,14,15,17)
InChIKeyPEWCONNMVYOYAU-UHFFFAOYSA-N
XLogP2.40
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.31
LogP ≤ 52.40
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

2-methyl-3-nitro-N-(1,3-thiazol-2-yl)benzamide;hydrobromide
CID 162319898
3-fluoro-2-methyl-N-(5-nitro-1,3-thiazol-2-yl)benzamide
CID 175919780
methyl 2-[(2,3-dichlorobenzoyl)amino]-1,3-thiazole-5-carboxylate
CID 18101566
2-hydrazinyl-N-(5-methyl-1,3-thiazol-2-yl)-3-nitrobenzamide
CID 115937021
methyl 2-[(2-methylfuran-3-carbonyl)amino]-1,3-thiazole-5-carboxylate
CID 18103755
2-nitro-N-(5-phenyl-1,3-thiazol-2-yl)benzamide
CID 47028167
methyl 2-[(2-methyl-3-nitrobenzoyl)amino]-5-phenylthiophene-3-carboxylate
CID 1020943
2-methyl-N-[3-[(2-methyl-3-nitrobenzoyl)amino]phenyl]-3-nitrobenzamide
CID 3644824
N-(6-bromo-3-pyridinyl)-2-methyl-3-nitrobenzamide
CID 103789431
2-methyl-N-[[(2-methyl-3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide
CID 134843322
N-(6-bromo-1,3-benzothiazol-2-yl)-2-methyl-3-nitrobenzamide
CID 3554720
N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-2-methyl-3-nitrobenzamide
CID 19219294

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-methyl-3-nitrobenzoyl)amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[(2-methyl-3-nitrobenzoyl)amino]-1,3-thiazole-5-carboxylate (CID 31769618) is methyl 2-[(2-methyl-3-nitrobenzoyl)amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[(2-methyl-3-nitrobenzoyl)amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[(2-methyl-3-nitrobenzoyl)amino]-1,3-thiazole-5-carboxylate is COC(=O)c1cnc(NC(=O)c2cccc([N+](=O)[O-])c2C)s1.
What is the InChIKey of methyl 2-[(2-methyl-3-nitrobenzoyl)amino]-1,3-thiazole-5-carboxylate?
The InChIKey is PEWCONNMVYOYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O5S/c1-7-8(4-3-5-9(7)16(19)20)11(17)15-13-14-6-10(22-13)12(18)21-2/h3-6H,1-2H3,(H,14,15,17).
What are the key properties of methyl 2-[(2-methyl-3-nitrobenzoyl)amino]-1,3-thiazole-5-carboxylate?
methyl 2-[(2-methyl-3-nitrobenzoyl)amino]-1,3-thiazole-5-carboxylate has a molecular weight of 321.31 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-methyl-3-nitrobenzoyl)amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 31769618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).