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

C27H27N3O3S2 — CID 41235646

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

4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 41235646) has the molecular formula C27H27N3O3S2 and a molecular weight of 505.67 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

• Compound Name: 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)benzamide
• PubChem CID: 41235646
• Molecular Formula: C27H27N3O3S2
• Molecular Weight: 505.67 g/mol
• Exact Mass: 505.15
• IUPAC Name: 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)benzamide
• SMILES: CC(C)c1ccc2c(c1)s/c(=N\C(=O)c1ccc(S(=O)(=O)N3CCc4ccccc4C3)cc1)n2C
• InChI: InChI=1S/C27H27N3O3S2/c1-18(2)21-10-13-24-25(16-21)34-27(29(24)3)28-26(31)20-8-11-23(12-9-20)35(32,33)30-15-14-19-6-4-5-7-22(19)17-30/h4-13,16,18H,14-15,17H2,1-3H3/b28-27-
• InChIKey: KKMDIAULXBXVON-DQSJHHFOSA-N
• XLogP: 4.85
• 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	505.67
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)benzamide?

The IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)benzamide (CID 41235646) is 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)benzamide.

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

The canonical SMILES for 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)benzamide is CC(C)c1ccc2c(c1)s/c(=N\C(=O)c1ccc(S(=O)(=O)N3CCc4ccccc4C3)cc1)n2C.

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

The InChIKey is KKMDIAULXBXVON-DQSJHHFOSA-N. The full InChI is InChI=1S/C27H27N3O3S2/c1-18(2)21-10-13-24-25(16-21)34-27(29(24)3)28-26(31)20-8-11-23(12-9-20)35(32,33)30-15-14-19-6-4-5-7-22(19)17-30/h4-13,16,18H,14-15,17H2,1-3H3/b28-27-.

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

4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 505.67 g/mol, XLogP of 4.85, 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-(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 41235646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).