4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide

C26H24N4O5S3 — CID 4292700

About 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide

4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 4292700) has the molecular formula C26H24N4O5S3 and a molecular weight of 568.70 g/mol. Its IUPAC name is 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

• Compound Name: 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide
• PubChem CID: 4292700
• Molecular Formula: C26H24N4O5S3
• Molecular Weight: 568.70 g/mol
• Exact Mass: 568.09
• IUPAC Name: 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide
• SMILES: C=CCn1/c(=N\C(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)sc2cc(S(N)(=O)=O)ccc21
• InChI: InChI=1S/C26H24N4O5S3/c1-2-15-29-23-14-13-21(37(27,32)33)17-24(23)36-26(29)28-25(31)19-9-11-20(12-10-19)38(34,35)30-16-5-7-18-6-3-4-8-22(18)30/h2-4,6,8-14,17H,1,5,7,15-16H2,(H2,27,32,33)/b28-26+
• InChIKey: QOFFFORYXPFINK-BYCLXTJYSA-N
• XLogP: 3.42
• TPSA: 131.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.70
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	1
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 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide?

The IUPAC name of 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide (CID 4292700) is 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide.

What is the SMILES notation for 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide?

The canonical SMILES for 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide is C=CCn1/c(=N\C(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)sc2cc(S(N)(=O)=O)ccc21.

What is the InChIKey of 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide?

The InChIKey is QOFFFORYXPFINK-BYCLXTJYSA-N. The full InChI is InChI=1S/C26H24N4O5S3/c1-2-15-29-23-14-13-21(37(27,32)33)17-24(23)36-26(29)28-25(31)19-9-11-20(12-10-19)38(34,35)30-16-5-7-18-6-3-4-8-22(18)30/h2-4,6,8-14,17H,1,5,7,15-16H2,(H2,27,32,33)/b28-26+.

What are the key properties of 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide?

4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 568.70 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 4292700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).