N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(Z)-thiophen-2-ylmethylideneamino]-2,3-dihydro-1,4-dioxine-5-carboxamide

C18H15N3O4S2 — CID 7543685

About N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(Z)-thiophen-2-ylmethylideneamino]-2,3-dihydro-1,4-dioxine-5-carboxamide

N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(Z)-thiophen-2-ylmethylideneamino]-2,3-dihydro-1,4-dioxine-5-carboxamide (PubChem CID 7543685) has the molecular formula C18H15N3O4S2 and a molecular weight of 401.47 g/mol. Its IUPAC name is N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(Z)-thiophen-2-ylmethylideneamino]-2,3-dihydro-1,4-dioxine-5-carboxamide.

Molecular Properties

• Compound Name: N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(Z)-thiophen-2-ylmethylideneamino]-2,3-dihydro-1,4-dioxine-5-carboxamide
• PubChem CID: 7543685
• Molecular Formula: C18H15N3O4S2
• Molecular Weight: 401.47 g/mol
• Exact Mass: 401.05
• IUPAC Name: N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(Z)-thiophen-2-ylmethylideneamino]-2,3-dihydro-1,4-dioxine-5-carboxamide
• SMILES: COc1ccc2nc(N(/N=C\c3cccs3)C(=O)C3=COCCO3)sc2c1
• InChI: InChI=1S/C18H15N3O4S2/c1-23-12-4-5-14-16(9-12)27-18(20-14)21(19-10-13-3-2-8-26-13)17(22)15-11-24-6-7-25-15/h2-5,8-11H,6-7H2,1H3/b19-10-
• InChIKey: JVVNWUMQFCANFR-GRSHGNNSSA-N
• XLogP: 3.62
• TPSA: 73.25 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.47
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(Z)-thiophen-2-ylmethylideneamino]-2,3-dihydro-1,4-dioxine-5-carboxamide?

The IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(Z)-thiophen-2-ylmethylideneamino]-2,3-dihydro-1,4-dioxine-5-carboxamide (CID 7543685) is N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(Z)-thiophen-2-ylmethylideneamino]-2,3-dihydro-1,4-dioxine-5-carboxamide.

What is the SMILES notation for N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(Z)-thiophen-2-ylmethylideneamino]-2,3-dihydro-1,4-dioxine-5-carboxamide?

The canonical SMILES for N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(Z)-thiophen-2-ylmethylideneamino]-2,3-dihydro-1,4-dioxine-5-carboxamide is COc1ccc2nc(N(/N=C\c3cccs3)C(=O)C3=COCCO3)sc2c1.

What is the InChIKey of N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(Z)-thiophen-2-ylmethylideneamino]-2,3-dihydro-1,4-dioxine-5-carboxamide?

The InChIKey is JVVNWUMQFCANFR-GRSHGNNSSA-N. The full InChI is InChI=1S/C18H15N3O4S2/c1-23-12-4-5-14-16(9-12)27-18(20-14)21(19-10-13-3-2-8-26-13)17(22)15-11-24-6-7-25-15/h2-5,8-11H,6-7H2,1H3/b19-10-.

What are the key properties of N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(Z)-thiophen-2-ylmethylideneamino]-2,3-dihydro-1,4-dioxine-5-carboxamide?

N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(Z)-thiophen-2-ylmethylideneamino]-2,3-dihydro-1,4-dioxine-5-carboxamide has a molecular weight of 401.47 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(Z)-thiophen-2-ylmethylideneamino]-2,3-dihydro-1,4-dioxine-5-carboxamide is sourced from PubChem (CID 7543685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).