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

C22H16N4O4S2 — CID 44945793

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

(E)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]-3-thiophen-2-ylprop-2-enamide (PubChem CID 44945793) has the molecular formula C22H16N4O4S2 and a molecular weight of 464.53 g/mol. Its IUPAC name is (E)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]-3-thiophen-2-ylprop-2-enamide
• PubChem CID: 44945793
• Molecular Formula: C22H16N4O4S2
• Molecular Weight: 464.53 g/mol
• Exact Mass: 464.06
• IUPAC Name: (E)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]-3-thiophen-2-ylprop-2-enamide
• SMILES: COc1ccc2nc(N(/N=C/c3ccc([N+](=O)[O-])cc3)C(=O)/C=C/c3cccs3)sc2c1
• InChI: InChI=1S/C22H16N4O4S2/c1-30-17-8-10-19-20(13-17)32-22(24-19)25(21(27)11-9-18-3-2-12-31-18)23-14-15-4-6-16(7-5-15)26(28)29/h2-14H,1H3/b11-9+,23-14+
• InChIKey: HPYXOEAGGOCFGR-LQXWQKHGSA-N
• XLogP: 5.36
• TPSA: 97.93 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.53
LogP ≤ 5	5.36
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-nitrophenyl)methylideneamino]-3-thiophen-2-ylprop-2-enamide?

The IUPAC name of (E)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]-3-thiophen-2-ylprop-2-enamide (CID 44945793) is (E)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]-3-thiophen-2-ylprop-2-enamide.

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

The canonical SMILES for (E)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]-3-thiophen-2-ylprop-2-enamide is COc1ccc2nc(N(/N=C/c3ccc([N+](=O)[O-])cc3)C(=O)/C=C/c3cccs3)sc2c1.

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

The InChIKey is HPYXOEAGGOCFGR-LQXWQKHGSA-N. The full InChI is InChI=1S/C22H16N4O4S2/c1-30-17-8-10-19-20(13-17)32-22(24-19)25(21(27)11-9-18-3-2-12-31-18)23-14-15-4-6-16(7-5-15)26(28)29/h2-14H,1H3/b11-9+,23-14+.

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

(E)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]-3-thiophen-2-ylprop-2-enamide has a molecular weight of 464.53 g/mol, XLogP of 5.36, 7 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-nitrophenyl)methylideneamino]-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 44945793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).