[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate

C27H20ClN3O4S — CID 23971616

About [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate

[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate (PubChem CID 23971616) has the molecular formula C27H20ClN3O4S and a molecular weight of 517.99 g/mol. Its IUPAC name is [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate
• PubChem CID: 23971616
• Molecular Formula: C27H20ClN3O4S
• Molecular Weight: 517.99 g/mol
• Exact Mass: 517.09
• IUPAC Name: [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate
• SMILES: Cc1ccc2nc(NC(=O)COC(=O)c3c(-c4ccc(Cl)cc4)c4ccccc4c(=O)n3C)sc2c1
• InChI: InChI=1S/C27H20ClN3O4S/c1-15-7-12-20-21(13-15)36-27(29-20)30-22(32)14-35-26(34)24-23(16-8-10-17(28)11-9-16)18-5-3-4-6-19(18)25(33)31(24)2/h3-13H,14H2,1-2H3,(H,29,30,32)
• InChIKey: BPLCTVSPJVWFMM-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 90.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.99
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate?

The IUPAC name of [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate (CID 23971616) is [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate.

What is the SMILES notation for [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate?

The canonical SMILES for [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate is Cc1ccc2nc(NC(=O)COC(=O)c3c(-c4ccc(Cl)cc4)c4ccccc4c(=O)n3C)sc2c1.

What is the InChIKey of [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate?

The InChIKey is BPLCTVSPJVWFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClN3O4S/c1-15-7-12-20-21(13-15)36-27(29-20)30-22(32)14-35-26(34)24-23(16-8-10-17(28)11-9-16)18-5-3-4-6-19(18)25(33)31(24)2/h3-13H,14H2,1-2H3,(H,29,30,32).

What are the key properties of [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate?

[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate has a molecular weight of 517.99 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate is sourced from PubChem (CID 23971616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).