(E)-N-(6-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-yl-N-[(Z)-thiophen-2-ylmethylideneamino]prop-2-enamide

C20H15N3OS3 — CID 8609233

About (E)-N-(6-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-yl-N-[(Z)-thiophen-2-ylmethylideneamino]prop-2-enamide

(E)-N-(6-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-yl-N-[(Z)-thiophen-2-ylmethylideneamino]prop-2-enamide (PubChem CID 8609233) has the molecular formula C20H15N3OS3 and a molecular weight of 409.56 g/mol. Its IUPAC name is (E)-N-(6-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-yl-N-[(Z)-thiophen-2-ylmethylideneamino]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-(6-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-yl-N-[(Z)-thiophen-2-ylmethylideneamino]prop-2-enamide
• PubChem CID: 8609233
• Molecular Formula: C20H15N3OS3
• Molecular Weight: 409.56 g/mol
• Exact Mass: 409.04
• IUPAC Name: (E)-N-(6-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-yl-N-[(Z)-thiophen-2-ylmethylideneamino]prop-2-enamide
• SMILES: Cc1ccc2nc(N(/N=C\c3cccs3)C(=O)/C=C/c3cccs3)sc2c1
• InChI: InChI=1S/C20H15N3OS3/c1-14-6-8-17-18(12-14)27-20(22-17)23(21-13-16-5-3-11-26-16)19(24)9-7-15-4-2-10-25-15/h2-13H,1H3/b9-7+,21-13-
• InChIKey: JZQWKWQTVHTMSJ-ZOYVTTDVSA-N
• XLogP: 5.81
• TPSA: 45.56 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.56
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-(6-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-yl-N-[(Z)-thiophen-2-ylmethylideneamino]prop-2-enamide?

The IUPAC name of (E)-N-(6-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-yl-N-[(Z)-thiophen-2-ylmethylideneamino]prop-2-enamide (CID 8609233) is (E)-N-(6-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-yl-N-[(Z)-thiophen-2-ylmethylideneamino]prop-2-enamide.

What is the SMILES notation for (E)-N-(6-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-yl-N-[(Z)-thiophen-2-ylmethylideneamino]prop-2-enamide?

The canonical SMILES for (E)-N-(6-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-yl-N-[(Z)-thiophen-2-ylmethylideneamino]prop-2-enamide is Cc1ccc2nc(N(/N=C\c3cccs3)C(=O)/C=C/c3cccs3)sc2c1.

What is the InChIKey of (E)-N-(6-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-yl-N-[(Z)-thiophen-2-ylmethylideneamino]prop-2-enamide?

The InChIKey is JZQWKWQTVHTMSJ-ZOYVTTDVSA-N. The full InChI is InChI=1S/C20H15N3OS3/c1-14-6-8-17-18(12-14)27-20(22-17)23(21-13-16-5-3-11-26-16)19(24)9-7-15-4-2-10-25-15/h2-13H,1H3/b9-7+,21-13-.

What are the key properties of (E)-N-(6-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-yl-N-[(Z)-thiophen-2-ylmethylideneamino]prop-2-enamide?

(E)-N-(6-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-yl-N-[(Z)-thiophen-2-ylmethylideneamino]prop-2-enamide has a molecular weight of 409.56 g/mol, XLogP of 5.81, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-(6-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-yl-N-[(Z)-thiophen-2-ylmethylideneamino]prop-2-enamide is sourced from PubChem (CID 8609233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).