(E)-N-[(E)-(4-methoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide

C23H19N3O2S2 — CID 44944765

IUPAC(E)-N-[(E)-(4-methoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide
SMILESCOc1ccc(/C=N/N(C(=O)/C=C/c2cccs2)c2nc3ccc(C)cc3s2)cc1
InChIInChI=1S/C23H19N3O2S2/c1-16-5-11-20-21(14-16)30-23(25-20)26(22(27)12-10-19-4-3-13-29-19)24-15-17-6-8-18(28-2)9-7-17/h3-15H,1-2H3/b12-10+,24-15+
InChIKeyODYXVGVKKLLRKP-MPJPUZIASA-N
MW433.56 g/mol
LogP5.76
Rot. Bonds6

About (E)-N-[(E)-(4-methoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide

(E)-N-[(E)-(4-methoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide (PubChem CID 44944765) has the molecular formula C23H19N3O2S2 and a molecular weight of 433.56 g/mol. Its IUPAC name is (E)-N-[(E)-(4-methoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(E)-(4-methoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide
PubChem CID44944765
Molecular FormulaC23H19N3O2S2
Molecular Weight433.56 g/mol
Exact Mass433.09
IUPAC Name(E)-N-[(E)-(4-methoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide
SMILESCOc1ccc(/C=N/N(C(=O)/C=C/c2cccs2)c2nc3ccc(C)cc3s2)cc1
InChIInChI=1S/C23H19N3O2S2/c1-16-5-11-20-21(14-16)30-23(25-20)26(22(27)12-10-19-4-3-13-29-19)24-15-17-6-8-18(28-2)9-7-17/h3-15H,1-2H3/b12-10+,24-15+
InChIKeyODYXVGVKKLLRKP-MPJPUZIASA-N
XLogP5.76
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.56
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(6-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-yl-N-[(Z)-thiophen-2-ylmethylideneamino]prop-2-enamide
CID 8609233
(E)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]-3-thiophen-2-ylprop-2-enamide
CID 44945793
3-methoxy-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]benzamide
CID 44944446
N-[(E)-(4-methoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide
CID 44944748
N-[(E)-(4-bromophenyl)methylideneamino]-4-methoxy-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 44944001
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-methylbenzamide
CID 44945936
(E)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-3-(4-nitrophenyl)prop-2-enamide
CID 44945985
N-(6-methyl-1,3-benzothiazol-2-yl)-4-propan-2-yloxy-N-[(E)-thiophen-2-ylmethylideneamino]benzamide
CID 44944413
N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methylbenzamide
CID 44945200
methyl 4-[(6-methoxy-1,3-benzothiazol-2-yl)-[(E)-thiophen-2-ylmethylideneamino]carbamoyl]benzoate
CID 44945612
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-methylbenzamide
CID 44943514
N-[(E)-(4-methoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide
CID 44944763

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(E)-(4-methoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of (E)-N-[(E)-(4-methoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide (CID 44944765) is (E)-N-[(E)-(4-methoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[(E)-(4-methoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for (E)-N-[(E)-(4-methoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide is COc1ccc(/C=N/N(C(=O)/C=C/c2cccs2)c2nc3ccc(C)cc3s2)cc1.
What is the InChIKey of (E)-N-[(E)-(4-methoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide?
The InChIKey is ODYXVGVKKLLRKP-MPJPUZIASA-N. The full InChI is InChI=1S/C23H19N3O2S2/c1-16-5-11-20-21(14-16)30-23(25-20)26(22(27)12-10-19-4-3-13-29-19)24-15-17-6-8-18(28-2)9-7-17/h3-15H,1-2H3/b12-10+,24-15+.
What are the key properties of (E)-N-[(E)-(4-methoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide?
(E)-N-[(E)-(4-methoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide has a molecular weight of 433.56 g/mol, XLogP of 5.76, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(E)-(4-methoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 44944765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).