N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(2,3-dimethylphenyl)-4-methyl-1,3-thiazole-5-carboxamide

C21H19N3O3S — CID 89469445

IUPACN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(2,3-dimethylphenyl)-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1cccc(-c2nc(C)c(C(=O)N/N=C/c3ccc4c(c3)OCO4)s2)c1C
InChIInChI=1S/C21H19N3O3S/c1-12-5-4-6-16(13(12)2)21-23-14(3)19(28-21)20(25)24-22-10-15-7-8-17-18(9-15)27-11-26-17/h4-10H,11H2,1-3H3,(H,24,25)/b22-10+
InChIKeyGVYLNAVYRHEUJR-LSHDLFTRSA-N
MW393.47 g/mol
LogP4.23
Rot. Bonds4

About N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(2,3-dimethylphenyl)-4-methyl-1,3-thiazole-5-carboxamide

N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(2,3-dimethylphenyl)-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 89469445) has the molecular formula C21H19N3O3S and a molecular weight of 393.47 g/mol. Its IUPAC name is N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(2,3-dimethylphenyl)-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(2,3-dimethylphenyl)-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID89469445
Molecular FormulaC21H19N3O3S
Molecular Weight393.47 g/mol
Exact Mass393.11
IUPAC NameN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(2,3-dimethylphenyl)-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1cccc(-c2nc(C)c(C(=O)N/N=C/c3ccc4c(c3)OCO4)s2)c1C
InChIInChI=1S/C21H19N3O3S/c1-12-5-4-6-16(13(12)2)21-23-14(3)19(28-21)20(25)24-22-10-15-7-8-17-18(9-15)27-11-26-17/h4-10H,11H2,1-3H3,(H,24,25)/b22-10+
InChIKeyGVYLNAVYRHEUJR-LSHDLFTRSA-N
XLogP4.23
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(2,3-dimethylphenyl)-4-methyl-1,3-thiazole-5-carboxamide 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-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-N-[(E)-benzylideneamino]-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
CID 24879413
N-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-4-methyl-2-(2-nitrosophenyl)-1,3-thiazole-5-carboxamide
CID 137296420
N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-2-(2-hydroxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 136508307
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-chloro-1-benzothiophene-2-carboxamide
CID 6894162
2-(2-fluorophenyl)-N-[(4-methoxyphenyl)methylideneamino]-4-methyl-1,3-thiazole-5-carboxamide
CID 123654254
2-(2-methoxyphenyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-methyl-1,3-thiazole-5-carboxamide
CID 89469836
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]benzamide
CID 6894182
2-N,4-N-bis[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-3,5-dimethyl-1H-pyrrole-2,4-dicarboxamide
CID 6031426
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-hydroxybenzamide
CID 5357673
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-1,3-benzodioxole-5-carboxamide
CID 2592818
N-(1,3-benzodioxol-5-yl)-4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide
CID 71940524
N-(1,3-benzodioxol-5-ylmethylideneamino)-2-(2-methylanilino)propanamide
CID 5056114

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(2,3-dimethylphenyl)-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(2,3-dimethylphenyl)-4-methyl-1,3-thiazole-5-carboxamide (CID 89469445) is N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(2,3-dimethylphenyl)-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(2,3-dimethylphenyl)-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(2,3-dimethylphenyl)-4-methyl-1,3-thiazole-5-carboxamide is Cc1cccc(-c2nc(C)c(C(=O)N/N=C/c3ccc4c(c3)OCO4)s2)c1C.
What is the InChIKey of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(2,3-dimethylphenyl)-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is GVYLNAVYRHEUJR-LSHDLFTRSA-N. The full InChI is InChI=1S/C21H19N3O3S/c1-12-5-4-6-16(13(12)2)21-23-14(3)19(28-21)20(25)24-22-10-15-7-8-17-18(9-15)27-11-26-17/h4-10H,11H2,1-3H3,(H,24,25)/b22-10+.
What are the key properties of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(2,3-dimethylphenyl)-4-methyl-1,3-thiazole-5-carboxamide?
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(2,3-dimethylphenyl)-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 393.47 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(2,3-dimethylphenyl)-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 89469445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).