N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-thiophen-2-ylquinoline-4-carboxamide

C25H19N3O3S3 — CID 4189450

About N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-thiophen-2-ylquinoline-4-carboxamide

N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-thiophen-2-ylquinoline-4-carboxamide (PubChem CID 4189450) has the molecular formula C25H19N3O3S3 and a molecular weight of 505.65 g/mol. Its IUPAC name is N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-thiophen-2-ylquinoline-4-carboxamide.

Molecular Properties

• Compound Name: N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-thiophen-2-ylquinoline-4-carboxamide
• PubChem CID: 4189450
• Molecular Formula: C25H19N3O3S3
• Molecular Weight: 505.65 g/mol
• Exact Mass: 505.06
• IUPAC Name: N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-thiophen-2-ylquinoline-4-carboxamide
• SMILES: C=CCn1/c(=N/C(=O)c2cc(-c3cccs3)nc3ccccc23)sc2cc(S(C)(=O)=O)ccc21
• InChI: InChI=1S/C25H19N3O3S3/c1-3-12-28-21-11-10-16(34(2,30)31)14-23(21)33-25(28)27-24(29)18-15-20(22-9-6-13-32-22)26-19-8-5-4-7-17(18)19/h3-11,13-15H,1,12H2,2H3/b27-25-
• InChIKey: HEUSCLZIGWYBPY-RFBIWTDZSA-N
• XLogP: 5.31
• TPSA: 81.39 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.65
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-thiophen-2-ylquinoline-4-carboxamide (CID 4189450) is N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-thiophen-2-ylquinoline-4-carboxamide.

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

The canonical SMILES for N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-thiophen-2-ylquinoline-4-carboxamide is C=CCn1/c(=N/C(=O)c2cc(-c3cccs3)nc3ccccc23)sc2cc(S(C)(=O)=O)ccc21.

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

The InChIKey is HEUSCLZIGWYBPY-RFBIWTDZSA-N. The full InChI is InChI=1S/C25H19N3O3S3/c1-3-12-28-21-11-10-16(34(2,30)31)14-23(21)33-25(28)27-24(29)18-15-20(22-9-6-13-32-22)26-19-8-5-4-7-17(18)19/h3-11,13-15H,1,12H2,2H3/b27-25-.

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

N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-thiophen-2-ylquinoline-4-carboxamide has a molecular weight of 505.65 g/mol, XLogP of 5.31, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-thiophen-2-ylquinoline-4-carboxamide is sourced from PubChem (CID 4189450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).