N-[(E)-(4-methoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide

C26H19N3O4S — CID 44944763

IUPACN-[(E)-(4-methoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide
SMILESCOc1ccc(/C=N/N(C(=O)c2cc3ccccc3oc2=O)c2nc3ccc(C)cc3s2)cc1
InChIInChI=1S/C26H19N3O4S/c1-16-7-12-21-23(13-16)34-26(28-21)29(27-15-17-8-10-19(32-2)11-9-17)24(30)20-14-18-5-3-4-6-22(18)33-25(20)31/h3-15H,1-2H3/b27-15+
InChIKeyJCUMSMIEZODKGW-JFLMPSFJSA-N
MW469.52 g/mol
LogP5.40
Rot. Bonds5

About N-[(E)-(4-methoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide

N-[(E)-(4-methoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide (PubChem CID 44944763) has the molecular formula C26H19N3O4S and a molecular weight of 469.52 g/mol. Its IUPAC name is N-[(E)-(4-methoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-(4-methoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide
PubChem CID44944763
Molecular FormulaC26H19N3O4S
Molecular Weight469.52 g/mol
Exact Mass469.11
IUPAC NameN-[(E)-(4-methoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide
SMILESCOc1ccc(/C=N/N(C(=O)c2cc3ccccc3oc2=O)c2nc3ccc(C)cc3s2)cc1
InChIInChI=1S/C26H19N3O4S/c1-16-7-12-21-23(13-16)34-26(28-21)29(27-15-17-8-10-19(32-2)11-9-17)24(30)20-14-18-5-3-4-6-22(18)33-25(20)31/h3-15H,1-2H3/b27-15+
InChIKeyJCUMSMIEZODKGW-JFLMPSFJSA-N
XLogP5.40
TPSA85.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.52
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-(4-methoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide
CID 44944775
N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide
CID 44945242
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-2-oxochromene-3-carboxamide
CID 44943270
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-2-oxochromene-3-carboxamide
CID 44943461
N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide
CID 44944142
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-3-oxobenzo[f]chromene-2-carboxamide
CID 44943568
N-[(E)-(4-methoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide
CID 44944748
3-methoxy-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]benzamide
CID 44944446
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
N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)naphthalene-1-carboxamide
CID 44944153
2,3-dimethoxy-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]benzamide
CID 44944523

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-methoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide?
The IUPAC name of N-[(E)-(4-methoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide (CID 44944763) is N-[(E)-(4-methoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[(E)-(4-methoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[(E)-(4-methoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide is COc1ccc(/C=N/N(C(=O)c2cc3ccccc3oc2=O)c2nc3ccc(C)cc3s2)cc1.
What is the InChIKey of N-[(E)-(4-methoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide?
The InChIKey is JCUMSMIEZODKGW-JFLMPSFJSA-N. The full InChI is InChI=1S/C26H19N3O4S/c1-16-7-12-21-23(13-16)34-26(28-21)29(27-15-17-8-10-19(32-2)11-9-17)24(30)20-14-18-5-3-4-6-22(18)33-25(20)31/h3-15H,1-2H3/b27-15+.
What are the key properties of N-[(E)-(4-methoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide?
N-[(E)-(4-methoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide has a molecular weight of 469.52 g/mol, XLogP of 5.40, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-methoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide is sourced from PubChem (CID 44944763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).