N-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide

C27H22ClN3O3S2 — CID 43946259

About N-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide

N-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide (PubChem CID 43946259) has the molecular formula C27H22ClN3O3S2 and a molecular weight of 536.08 g/mol. Its IUPAC name is N-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide.

Molecular Properties

• Compound Name: N-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
• PubChem CID: 43946259
• Molecular Formula: C27H22ClN3O3S2
• Molecular Weight: 536.08 g/mol
• Exact Mass: 535.08
• IUPAC Name: N-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
• SMILES: C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)sc2ccc(Cl)c(C)c21
• InChI: InChI=1S/C27H22ClN3O3S2/c1-3-15-31-25-18(2)23(28)12-13-24(25)35-27(31)29-26(32)20-8-10-22(11-9-20)36(33,34)30-16-14-19-6-4-5-7-21(19)17-30/h1,4-13H,14-17H2,2H3/b29-27-
• InChIKey: QPBSPTXDPGNMAK-OHYPFYFLSA-N
• XLogP: 4.79
• TPSA: 71.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.08
LogP ≤ 5	4.79
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 N-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide?

The IUPAC name of N-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide (CID 43946259) is N-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide.

What is the SMILES notation for N-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide?

The canonical SMILES for N-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide is C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)sc2ccc(Cl)c(C)c21.

What is the InChIKey of N-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide?

The InChIKey is QPBSPTXDPGNMAK-OHYPFYFLSA-N. The full InChI is InChI=1S/C27H22ClN3O3S2/c1-3-15-31-25-18(2)23(28)12-13-24(25)35-27(31)29-26(32)20-8-10-22(11-9-20)36(33,34)30-16-14-19-6-4-5-7-21(19)17-30/h1,4-13H,14-17H2,2H3/b29-27-.

What are the key properties of N-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide?

N-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide has a molecular weight of 536.08 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide is sourced from PubChem (CID 43946259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).