N-(4-methoxy-2-nitrophenyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide

C13H13N3O4S — CID 19242142

IUPACN-(4-methoxy-2-nitrophenyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide
SMILESCOc1ccc(NC(=O)c2sc(C)nc2C)c([N+](=O)[O-])c1
InChIInChI=1S/C13H13N3O4S/c1-7-12(21-8(2)14-7)13(17)15-10-5-4-9(20-3)6-11(10)16(18)19/h4-6H,1-3H3,(H,15,17)
InChIKeyLBYCLFJJDGMWDO-UHFFFAOYSA-N
MW307.33 g/mol
LogP2.93
Rot. Bonds4

About N-(4-methoxy-2-nitrophenyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide

N-(4-methoxy-2-nitrophenyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide (PubChem CID 19242142) has the molecular formula C13H13N3O4S and a molecular weight of 307.33 g/mol. Its IUPAC name is N-(4-methoxy-2-nitrophenyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(4-methoxy-2-nitrophenyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide
PubChem CID19242142
Molecular FormulaC13H13N3O4S
Molecular Weight307.33 g/mol
Exact Mass307.06
IUPAC NameN-(4-methoxy-2-nitrophenyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide
SMILESCOc1ccc(NC(=O)c2sc(C)nc2C)c([N+](=O)[O-])c1
InChIInChI=1S/C13H13N3O4S/c1-7-12(21-8(2)14-7)13(17)15-10-5-4-9(20-3)6-11(10)16(18)19/h4-6H,1-3H3,(H,15,17)
InChIKeyLBYCLFJJDGMWDO-UHFFFAOYSA-N
XLogP2.93
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 52.93
H-Bond Donors ≤ 51
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

N-(4-methoxy-2-nitrophenyl)-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 118986402
2-N,6-N-bis(4-methoxy-2-nitrophenyl)pyridine-2,6-dicarboxamide
CID 3620305
2-amino-N-(4-methoxy-2-nitrophenyl)-1,3-benzothiazole-6-carboxamide
CID 110451719
4,5-dibromo-N-(4-methoxy-2-nitrophenyl)thiophene-2-carboxamide
CID 19205153
4-bromo-N-(4-methoxy-2-nitrophenyl)-1,3-dimethylpyrazole-5-carboxamide
CID 19480358
6-bromo-N-(4-methoxy-2-nitrophenyl)pyridine-2-carboxamide
CID 103889560
3-chloro-N-(4-methoxy-2-nitrophenyl)-1-benzothiophene-2-carboxamide
CID 607020
4-bromo-N-(4-methoxy-2-nitrophenyl)benzamide
CID 2828426
2-hydroxy-N-(4-methoxy-2-nitrophenyl)benzamide
CID 2798189
3-methoxy-N-(4-methoxy-2-nitrophenyl)naphthalene-2-carboxamide
CID 3539530
2-chloro-N-(4-methoxy-2-nitrophenyl)benzamide
CID 3101364
4-chloro-N-(4-methoxy-2-nitrophenyl)-3-nitrobenzamide
CID 3101370

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxy-2-nitrophenyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(4-methoxy-2-nitrophenyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide (CID 19242142) is N-(4-methoxy-2-nitrophenyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(4-methoxy-2-nitrophenyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(4-methoxy-2-nitrophenyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide is COc1ccc(NC(=O)c2sc(C)nc2C)c([N+](=O)[O-])c1.
What is the InChIKey of N-(4-methoxy-2-nitrophenyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide?
The InChIKey is LBYCLFJJDGMWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4S/c1-7-12(21-8(2)14-7)13(17)15-10-5-4-9(20-3)6-11(10)16(18)19/h4-6H,1-3H3,(H,15,17).
What are the key properties of N-(4-methoxy-2-nitrophenyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide?
N-(4-methoxy-2-nitrophenyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide has a molecular weight of 307.33 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxy-2-nitrophenyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 19242142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).