[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate

C29H24ClN3O5S — CID 23911531

About [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate

[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate (PubChem CID 23911531) has the molecular formula C29H24ClN3O5S and a molecular weight of 562.05 g/mol. Its IUPAC name is [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate.

Molecular Properties

• Compound Name: [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
• PubChem CID: 23911531
• Molecular Formula: C29H24ClN3O5S
• Molecular Weight: 562.05 g/mol
• Exact Mass: 561.11
• IUPAC Name: [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
• SMILES: COc1ccc2c(c1)c(CC(=O)OCC(=O)Nc1nc3ccc(C)cc3s1)c(C)n2C(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C29H24ClN3O5S/c1-16-4-10-23-25(12-16)39-29(31-23)32-26(34)15-38-27(35)14-21-17(2)33(24-11-9-20(37-3)13-22(21)24)28(36)18-5-7-19(30)8-6-18/h4-13H,14-15H2,1-3H3,(H,31,32,34)
• InChIKey: AZHAKQLANFJTJA-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 99.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.05
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate?

The IUPAC name of [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate (CID 23911531) is [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate.

What is the SMILES notation for [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate?

The canonical SMILES for [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate is COc1ccc2c(c1)c(CC(=O)OCC(=O)Nc1nc3ccc(C)cc3s1)c(C)n2C(=O)c1ccc(Cl)cc1.

What is the InChIKey of [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate?

The InChIKey is AZHAKQLANFJTJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClN3O5S/c1-16-4-10-23-25(12-16)39-29(31-23)32-26(34)15-38-27(35)14-21-17(2)33(24-11-9-20(37-3)13-22(21)24)28(36)18-5-7-19(30)8-6-18/h4-13H,14-15H2,1-3H3,(H,31,32,34).

What are the key properties of [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate?

[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate has a molecular weight of 562.05 g/mol, XLogP of 5.94, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate is sourced from PubChem (CID 23911531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).