(E)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]prop-2-enamide

C27H18N4O6S — CID 44946250

About (E)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]prop-2-enamide

(E)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]prop-2-enamide (PubChem CID 44946250) has the molecular formula C27H18N4O6S and a molecular weight of 526.53 g/mol. Its IUPAC name is (E)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]prop-2-enamide
• PubChem CID: 44946250
• Molecular Formula: C27H18N4O6S
• Molecular Weight: 526.53 g/mol
• Exact Mass: 526.09
• IUPAC Name: (E)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]prop-2-enamide
• SMILES: COc1ccc2nc(N(/N=C/c3coc4ccccc4c3=O)C(=O)/C=C/c3cccc([N+](=O)[O-])c3)sc2c1
• InChI: InChI=1S/C27H18N4O6S/c1-36-20-10-11-22-24(14-20)38-27(29-22)30(25(32)12-9-17-5-4-6-19(13-17)31(34)35)28-15-18-16-37-23-8-3-2-7-21(23)26(18)33/h2-16H,1H3/b12-9+,28-15+
• InChIKey: PLHASPNWSMLQFA-GUNDNOKVSA-N
• XLogP: 5.40
• TPSA: 128.14 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.53
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]prop-2-enamide?

The IUPAC name of (E)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]prop-2-enamide (CID 44946250) is (E)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]prop-2-enamide.

What is the SMILES notation for (E)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]prop-2-enamide?

The canonical SMILES for (E)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]prop-2-enamide is COc1ccc2nc(N(/N=C/c3coc4ccccc4c3=O)C(=O)/C=C/c3cccc([N+](=O)[O-])c3)sc2c1.

What is the InChIKey of (E)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]prop-2-enamide?

The InChIKey is PLHASPNWSMLQFA-GUNDNOKVSA-N. The full InChI is InChI=1S/C27H18N4O6S/c1-36-20-10-11-22-24(14-20)38-27(29-22)30(25(32)12-9-17-5-4-6-19(13-17)31(34)35)28-15-18-16-37-23-8-3-2-7-21(23)26(18)33/h2-16H,1H3/b12-9+,28-15+.

What are the key properties of (E)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]prop-2-enamide?

(E)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]prop-2-enamide has a molecular weight of 526.53 g/mol, XLogP of 5.40, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]prop-2-enamide is sourced from PubChem (CID 44946250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).