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

C30H21N3O4S — CID 44944775

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

N-[(E)-(4-methoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide (PubChem CID 44944775) has the molecular formula C30H21N3O4S and a molecular weight of 519.58 g/mol. Its IUPAC name is N-[(E)-(4-methoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(E)-(4-methoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide
• PubChem CID: 44944775
• Molecular Formula: C30H21N3O4S
• Molecular Weight: 519.58 g/mol
• Exact Mass: 519.13
• IUPAC Name: N-[(E)-(4-methoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide
• SMILES: COc1ccc(/C=N/N(C(=O)c2cc3c(ccc4ccccc43)oc2=O)c2nc3ccc(C)cc3s2)cc1
• InChI: InChI=1S/C30H21N3O4S/c1-18-7-13-25-27(15-18)38-30(32-25)33(31-17-19-8-11-21(36-2)12-9-19)28(34)24-16-23-22-6-4-3-5-20(22)10-14-26(23)37-29(24)35/h3-17H,1-2H3/b31-17+
• InChIKey: OZPVGNSKLCZNLO-KBVAKVRCSA-N
• XLogP: 6.55
• TPSA: 85.00 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.58
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-methoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide?

The IUPAC name of N-[(E)-(4-methoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide (CID 44944775) is N-[(E)-(4-methoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide.

What is the SMILES notation for N-[(E)-(4-methoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide?

The canonical SMILES for N-[(E)-(4-methoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide is COc1ccc(/C=N/N(C(=O)c2cc3c(ccc4ccccc43)oc2=O)c2nc3ccc(C)cc3s2)cc1.

What is the InChIKey of N-[(E)-(4-methoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide?

The InChIKey is OZPVGNSKLCZNLO-KBVAKVRCSA-N. The full InChI is InChI=1S/C30H21N3O4S/c1-18-7-13-25-27(15-18)38-30(32-25)33(31-17-19-8-11-21(36-2)12-9-19)28(34)24-16-23-22-6-4-3-5-20(22)10-14-26(23)37-29(24)35/h3-17H,1-2H3/b31-17+.

What are the key properties of N-[(E)-(4-methoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide?

N-[(E)-(4-methoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide has a molecular weight of 519.58 g/mol, XLogP of 6.55, 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)-3-oxobenzo[f]chromene-2-carboxamide is sourced from PubChem (CID 44944775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).