[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate

C18H15N3O6S2 — CID 46660116

IUPAC[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate
SMILESCOc1ccc(NC(=O)COC(=O)c2sc(-c3ccsc3)nc2C)c([N+](=O)[O-])c1
InChIInChI=1S/C18H15N3O6S2/c1-10-16(29-17(19-10)11-5-6-28-9-11)18(23)27-8-15(22)20-13-4-3-12(26-2)7-14(13)21(24)25/h3-7,9H,8H2,1-2H3,(H,20,22)
InChIKeyJEKLAHOXNDAFGM-UHFFFAOYSA-N
MW433.47 g/mol
LogP3.89
Rot. Bonds7

About [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate

[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate (PubChem CID 46660116) has the molecular formula C18H15N3O6S2 and a molecular weight of 433.47 g/mol. Its IUPAC name is [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate
PubChem CID46660116
Molecular FormulaC18H15N3O6S2
Molecular Weight433.47 g/mol
Exact Mass433.04
IUPAC Name[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate
SMILESCOc1ccc(NC(=O)COC(=O)c2sc(-c3ccsc3)nc2C)c([N+](=O)[O-])c1
InChIInChI=1S/C18H15N3O6S2/c1-10-16(29-17(19-10)11-5-6-28-9-11)18(23)27-8-15(22)20-13-4-3-12(26-2)7-14(13)21(24)25/h3-7,9H,8H2,1-2H3,(H,20,22)
InChIKeyJEKLAHOXNDAFGM-UHFFFAOYSA-N
XLogP3.89
TPSA120.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate 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

[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 7648323
[2-(2,4-dimethylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 8824765
N-(4-methoxy-2-nitrophenyl)-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 118986402
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 8724414
[2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate
CID 46660666
[2-(2-methylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 8824741
2-(4-methoxyphenyl)ethyl 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate
CID 46660295
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate
CID 55427685
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate
CID 46806826
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-hydroxybenzoate
CID 7798270
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-chlorobenzoate
CID 7484411
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 7568555

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate?
The IUPAC name of [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate (CID 46660116) is [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate?
The canonical SMILES for [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate is COc1ccc(NC(=O)COC(=O)c2sc(-c3ccsc3)nc2C)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate?
The InChIKey is JEKLAHOXNDAFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O6S2/c1-10-16(29-17(19-10)11-5-6-28-9-11)18(23)27-8-15(22)20-13-4-3-12(26-2)7-14(13)21(24)25/h3-7,9H,8H2,1-2H3,(H,20,22).
What are the key properties of [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate?
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate has a molecular weight of 433.47 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 46660116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).