2-(4-ethylphenyl)-N-[(Z)-(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazole-4-carboxamide

C21H19N3O4S — CID 8871648

IUPAC2-(4-ethylphenyl)-N-[(Z)-(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazole-4-carboxamide
SMILESCCc1ccc(-c2nc(C(=O)N/N=C\c3cc(OC)c4c(c3)OCO4)cs2)cc1
InChIInChI=1S/C21H19N3O4S/c1-3-13-4-6-15(7-5-13)21-23-16(11-29-21)20(25)24-22-10-14-8-17(26-2)19-18(9-14)27-12-28-19/h4-11H,3,12H2,1-2H3,(H,24,25)/b22-10-
InChIKeyZCMKMTAWXGTKCJ-YVNNLAQVSA-N
MW409.47 g/mol
LogP3.87
Rot. Bonds6

About 2-(4-ethylphenyl)-N-[(Z)-(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazole-4-carboxamide

2-(4-ethylphenyl)-N-[(Z)-(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazole-4-carboxamide (PubChem CID 8871648) has the molecular formula C21H19N3O4S and a molecular weight of 409.47 g/mol. Its IUPAC name is 2-(4-ethylphenyl)-N-[(Z)-(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(4-ethylphenyl)-N-[(Z)-(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazole-4-carboxamide
PubChem CID8871648
Molecular FormulaC21H19N3O4S
Molecular Weight409.47 g/mol
Exact Mass409.11
IUPAC Name2-(4-ethylphenyl)-N-[(Z)-(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazole-4-carboxamide
SMILESCCc1ccc(-c2nc(C(=O)N/N=C\c3cc(OC)c4c(c3)OCO4)cs2)cc1
InChIInChI=1S/C21H19N3O4S/c1-3-13-4-6-15(7-5-13)21-23-16(11-29-21)20(25)24-22-10-14-8-17(26-2)19-18(9-14)27-12-28-19/h4-11H,3,12H2,1-2H3,(H,24,25)/b22-10-
InChIKeyZCMKMTAWXGTKCJ-YVNNLAQVSA-N
XLogP3.87
TPSA82.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-(4-ethylphenyl)-N-[(Z)-(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazole-4-carboxamide with MolForge

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Related Compounds

N-[(Z)-(4-cyanophenyl)methylideneamino]-2-(4-ethylphenyl)-1,3-thiazole-4-carboxamide
CID 8871536
4-hydroxy-N-[(Z)-(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 9072987
3,4-dimethoxy-N-[(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 6733172
4-chloro-N-[(Z)-(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 9060259
2-(3,4-dimethoxyphenyl)-N-(4-ethylphenyl)-1,3-thiazole-4-carboxamide
CID 9078146
N-[(Z)-(2,4-difluorophenyl)methylideneamino]-2-(4-ethylphenyl)-1,3-thiazole-4-carboxamide
CID 8871654
2-(4-ethylphenyl)-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazole-4-carboxamide
CID 8871485
N-cyclopropyl-N'-[(Z)-(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]oxamide
CID 9352723
N-[(Z)-(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-4-(3-methylbutoxy)benzamide
CID 9215886
N-[(4-ethylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 2592997
4-hydroxy-N-[(Z)-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]benzamide
CID 9072934
3,4-dimethoxy-N-[(Z)-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]benzamide
CID 9232627

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylphenyl)-N-[(Z)-(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(4-ethylphenyl)-N-[(Z)-(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazole-4-carboxamide (CID 8871648) is 2-(4-ethylphenyl)-N-[(Z)-(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(4-ethylphenyl)-N-[(Z)-(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(4-ethylphenyl)-N-[(Z)-(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazole-4-carboxamide is CCc1ccc(-c2nc(C(=O)N/N=C\c3cc(OC)c4c(c3)OCO4)cs2)cc1.
What is the InChIKey of 2-(4-ethylphenyl)-N-[(Z)-(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazole-4-carboxamide?
The InChIKey is ZCMKMTAWXGTKCJ-YVNNLAQVSA-N. The full InChI is InChI=1S/C21H19N3O4S/c1-3-13-4-6-15(7-5-13)21-23-16(11-29-21)20(25)24-22-10-14-8-17(26-2)19-18(9-14)27-12-28-19/h4-11H,3,12H2,1-2H3,(H,24,25)/b22-10-.
What are the key properties of 2-(4-ethylphenyl)-N-[(Z)-(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazole-4-carboxamide?
2-(4-ethylphenyl)-N-[(Z)-(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazole-4-carboxamide has a molecular weight of 409.47 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylphenyl)-N-[(Z)-(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 8871648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).