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

C25H20N4O5S — CID 44945985

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

(E)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 44945985) has the molecular formula C25H20N4O5S and a molecular weight of 488.53 g/mol. Its IUPAC name is (E)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-3-(4-nitrophenyl)prop-2-enamide
• PubChem CID: 44945985
• Molecular Formula: C25H20N4O5S
• Molecular Weight: 488.53 g/mol
• Exact Mass: 488.12
• IUPAC Name: (E)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-3-(4-nitrophenyl)prop-2-enamide
• SMILES: COc1ccc(/C=N/N(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c2nc3ccc(OC)cc3s2)cc1
• InChI: InChI=1S/C25H20N4O5S/c1-33-20-10-5-18(6-11-20)16-26-28(25-27-22-13-12-21(34-2)15-23(22)35-25)24(30)14-7-17-3-8-19(9-4-17)29(31)32/h3-16H,1-2H3/b14-7+,26-16+
• InChIKey: QOGCERDSFVWAGK-NMKFMISUSA-N
• XLogP: 5.30
• TPSA: 107.16 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.53
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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)-N-[(E)-(4-methoxyphenyl)methylideneamino]-3-(4-nitrophenyl)prop-2-enamide?

The IUPAC name of (E)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-3-(4-nitrophenyl)prop-2-enamide (CID 44945985) is (E)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-3-(4-nitrophenyl)prop-2-enamide.

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

The canonical SMILES for (E)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-3-(4-nitrophenyl)prop-2-enamide is COc1ccc(/C=N/N(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c2nc3ccc(OC)cc3s2)cc1.

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

The InChIKey is QOGCERDSFVWAGK-NMKFMISUSA-N. The full InChI is InChI=1S/C25H20N4O5S/c1-33-20-10-5-18(6-11-20)16-26-28(25-27-22-13-12-21(34-2)15-23(22)35-25)24(30)14-7-17-3-8-19(9-4-17)29(31)32/h3-16H,1-2H3/b14-7+,26-16+.

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

(E)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 488.53 g/mol, XLogP of 5.30, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 44945985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).