2-phenyl-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)quinoline-4-carboxamide

C27H17N3O3S — CID 43978665

About 2-phenyl-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)quinoline-4-carboxamide

2-phenyl-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)quinoline-4-carboxamide (PubChem CID 43978665) has the molecular formula C27H17N3O3S and a molecular weight of 463.52 g/mol. Its IUPAC name is 2-phenyl-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)quinoline-4-carboxamide.

Molecular Properties

• Compound Name: 2-phenyl-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)quinoline-4-carboxamide
• PubChem CID: 43978665
• Molecular Formula: C27H17N3O3S
• Molecular Weight: 463.52 g/mol
• Exact Mass: 463.10
• IUPAC Name: 2-phenyl-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)quinoline-4-carboxamide
• SMILES: C#CCn1/c(=N/C(=O)c2cc(-c3ccccc3)nc3ccccc23)sc2cc3c(cc21)OCO3
• InChI: InChI=1S/C27H17N3O3S/c1-2-12-30-22-14-23-24(33-16-32-23)15-25(22)34-27(30)29-26(31)19-13-21(17-8-4-3-5-9-17)28-20-11-7-6-10-18(19)20/h1,3-11,13-15H,12,16H2/b29-27-
• InChIKey: MWKPHDBEJRGRGW-OHYPFYFLSA-N
• XLogP: 5.02
• TPSA: 65.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.52
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)quinoline-4-carboxamide?

The IUPAC name of 2-phenyl-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)quinoline-4-carboxamide (CID 43978665) is 2-phenyl-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)quinoline-4-carboxamide.

What is the SMILES notation for 2-phenyl-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)quinoline-4-carboxamide?

The canonical SMILES for 2-phenyl-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)quinoline-4-carboxamide is C#CCn1/c(=N/C(=O)c2cc(-c3ccccc3)nc3ccccc23)sc2cc3c(cc21)OCO3.

What is the InChIKey of 2-phenyl-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)quinoline-4-carboxamide?

The InChIKey is MWKPHDBEJRGRGW-OHYPFYFLSA-N. The full InChI is InChI=1S/C27H17N3O3S/c1-2-12-30-22-14-23-24(33-16-32-23)15-25(22)34-27(30)29-26(31)19-13-21(17-8-4-3-5-9-17)28-20-11-7-6-10-18(19)20/h1,3-11,13-15H,12,16H2/b29-27-.

What are the key properties of 2-phenyl-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)quinoline-4-carboxamide?

2-phenyl-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)quinoline-4-carboxamide has a molecular weight of 463.52 g/mol, XLogP of 5.02, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenyl-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)quinoline-4-carboxamide is sourced from PubChem (CID 43978665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).