methyl 3-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]-5-nitrobenzoate

C13H11N3O5S — CID 2679311

IUPACmethyl 3-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)Nc2nc(C)cs2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H11N3O5S/c1-7-6-22-13(14-7)15-11(17)8-3-9(12(18)21-2)5-10(4-8)16(19)20/h3-6H,1-2H3,(H,14,15,17)
InChIKeyYCGGEAXQUDMTDE-UHFFFAOYSA-N
MW321.31 g/mol
LogP2.40
Rot. Bonds4

About methyl 3-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]-5-nitrobenzoate

methyl 3-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]-5-nitrobenzoate (PubChem CID 2679311) has the molecular formula C13H11N3O5S and a molecular weight of 321.31 g/mol. Its IUPAC name is methyl 3-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]-5-nitrobenzoate
PubChem CID2679311
Molecular FormulaC13H11N3O5S
Molecular Weight321.31 g/mol
Exact Mass321.04
IUPAC Namemethyl 3-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)Nc2nc(C)cs2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H11N3O5S/c1-7-6-22-13(14-7)15-11(17)8-3-9(12(18)21-2)5-10(4-8)16(19)20/h3-6H,1-2H3,(H,14,15,17)
InChIKeyYCGGEAXQUDMTDE-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'}

Analyze methyl 3-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]-5-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-5-nitrobenzoate
CID 42993225
methyl 3-[(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]-5-nitrobenzoate
CID 7926912
ethyl 3-[(4-cyclopropyl-1,3-thiazol-2-yl)carbamoyl]-5-nitrobenzoate
CID 32864325
methyl 3-(1,3-benzothiazol-2-ylcarbamoyl)-5-nitrobenzoate
CID 1202373
3,5-dimethyl-N-(4-methyl-1,3-thiazol-2-yl)benzamide
CID 1246749
methyl 4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]carbamoyl]benzoate
CID 4169959
methyl 3-[[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-5-nitrobenzoate
CID 2180796
methyl 3-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]-5-nitrobenzoate
CID 26291746
ethyl 3-[[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]-5-nitrobenzoate
CID 31490797
3-hydroxy-N-(4-methyl-1,3-thiazol-2-yl)-4-nitrobenzamide
CID 37018543
2-chloro-N-(4-methyl-1,3-thiazol-2-yl)-5-nitrobenzamide
CID 2679272
methyl 3-(methoxycarbamoyl)-5-nitrobenzoate
CID 33100164

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]-5-nitrobenzoate?
The IUPAC name of methyl 3-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]-5-nitrobenzoate (CID 2679311) is methyl 3-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]-5-nitrobenzoate.
What is the SMILES notation for methyl 3-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]-5-nitrobenzoate?
The canonical SMILES for methyl 3-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]-5-nitrobenzoate is COC(=O)c1cc(C(=O)Nc2nc(C)cs2)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]-5-nitrobenzoate?
The InChIKey is YCGGEAXQUDMTDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O5S/c1-7-6-22-13(14-7)15-11(17)8-3-9(12(18)21-2)5-10(4-8)16(19)20/h3-6H,1-2H3,(H,14,15,17).
What are the key properties of methyl 3-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]-5-nitrobenzoate?
methyl 3-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]-5-nitrobenzoate 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 3-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]-5-nitrobenzoate is sourced from PubChem (CID 2679311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).