4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide

C27H23N3O3S2 — CID 40885918

About 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide

4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 40885918) has the molecular formula C27H23N3O3S2 and a molecular weight of 501.63 g/mol. Its IUPAC name is 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

• Compound Name: 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
• PubChem CID: 40885918
• Molecular Formula: C27H23N3O3S2
• Molecular Weight: 501.63 g/mol
• Exact Mass: 501.12
• IUPAC Name: 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
• SMILES: C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)sc2cccc(C)c21
• InChI: InChI=1S/C27H23N3O3S2/c1-3-17-29-25-19(2)8-6-12-24(25)34-27(29)28-26(31)21-13-15-22(16-14-21)35(32,33)30-18-7-10-20-9-4-5-11-23(20)30/h1,4-6,8-9,11-16H,7,10,17-18H2,2H3/b28-27-
• InChIKey: CSLIBSZPGOYUGA-DQSJHHFOSA-N
• XLogP: 4.53
• TPSA: 71.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.63
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?

The IUPAC name of 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide (CID 40885918) is 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide.

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

The canonical SMILES for 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide is C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)sc2cccc(C)c21.

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

The InChIKey is CSLIBSZPGOYUGA-DQSJHHFOSA-N. The full InChI is InChI=1S/C27H23N3O3S2/c1-3-17-29-25-19(2)8-6-12-24(25)34-27(29)28-26(31)21-13-15-22(16-14-21)35(32,33)30-18-7-10-20-9-4-5-11-23(20)30/h1,4-6,8-9,11-16H,7,10,17-18H2,2H3/b28-27-.

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

4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 501.63 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 40885918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).