4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide

C27H23N3O3S2 — CID 3307078

About 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide

4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 3307078) has the molecular formula C27H23N3O3S2 and a molecular weight of 501.63 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

• Compound Name: 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
• PubChem CID: 3307078
• Molecular Formula: C27H23N3O3S2
• Molecular Weight: 501.63 g/mol
• Exact Mass: 501.12
• IUPAC Name: 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
• SMILES: C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)sc2cc(C)ccc21
• InChI: InChI=1S/C27H23N3O3S2/c1-3-15-30-24-13-8-19(2)17-25(24)34-27(30)28-26(31)21-9-11-23(12-10-21)35(32,33)29-16-14-20-6-4-5-7-22(20)18-29/h1,4-13,17H,14-16,18H2,2H3/b28-27-
• InChIKey: QAUZKGOTIKEGOZ-DQSJHHFOSA-N
• XLogP: 4.13
• 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	4.13
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-1H-isoquinolin-2-ylsulfonyl)-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?

The IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide (CID 3307078) is 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide.

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

The canonical SMILES for 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide is C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)sc2cc(C)ccc21.

What is the InChIKey of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?

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

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

4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 501.63 g/mol, XLogP of 4.13, 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-1H-isoquinolin-2-ylsulfonyl)-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 3307078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).