N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-phenylquinoline-4-carboxamide

C28H23N3O2S — CID 5055210

About N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-phenylquinoline-4-carboxamide

N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-phenylquinoline-4-carboxamide (PubChem CID 5055210) has the molecular formula C28H23N3O2S and a molecular weight of 465.58 g/mol. Its IUPAC name is N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-phenylquinoline-4-carboxamide.

Molecular Properties

• Compound Name: N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-phenylquinoline-4-carboxamide
• PubChem CID: 5055210
• Molecular Formula: C28H23N3O2S
• Molecular Weight: 465.58 g/mol
• Exact Mass: 465.15
• IUPAC Name: N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-phenylquinoline-4-carboxamide
• SMILES: C=CCn1/c(=N/C(=O)c2cc(-c3ccccc3)nc3ccccc23)sc2cc(OCC)ccc21
• InChI: InChI=1S/C28H23N3O2S/c1-3-16-31-25-15-14-20(33-4-2)17-26(25)34-28(31)30-27(32)22-18-24(19-10-6-5-7-11-19)29-23-13-9-8-12-21(22)23/h3,5-15,17-18H,1,4,16H2,2H3/b30-28-
• InChIKey: FVBGLQKDKIHZGT-HYOGKJQXSA-N
• XLogP: 6.24
• TPSA: 56.48 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.58
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-phenylquinoline-4-carboxamide?

The IUPAC name of N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-phenylquinoline-4-carboxamide (CID 5055210) is N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-phenylquinoline-4-carboxamide.

What is the SMILES notation for N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-phenylquinoline-4-carboxamide?

The canonical SMILES for N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-phenylquinoline-4-carboxamide is C=CCn1/c(=N/C(=O)c2cc(-c3ccccc3)nc3ccccc23)sc2cc(OCC)ccc21.

What is the InChIKey of N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-phenylquinoline-4-carboxamide?

The InChIKey is FVBGLQKDKIHZGT-HYOGKJQXSA-N. The full InChI is InChI=1S/C28H23N3O2S/c1-3-16-31-25-15-14-20(33-4-2)17-26(25)34-28(31)30-27(32)22-18-24(19-10-6-5-7-11-19)29-23-13-9-8-12-21(22)23/h3,5-15,17-18H,1,4,16H2,2H3/b30-28-.

What are the key properties of N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-phenylquinoline-4-carboxamide?

N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-phenylquinoline-4-carboxamide has a molecular weight of 465.58 g/mol, XLogP of 6.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-phenylquinoline-4-carboxamide is sourced from PubChem (CID 5055210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).