4-methoxy-N-[2-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide

C26H23N3O3S2 — CID 51660298

About 4-methoxy-N-[2-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide

4-methoxy-N-[2-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide (PubChem CID 51660298) has the molecular formula C26H23N3O3S2 and a molecular weight of 489.62 g/mol. Its IUPAC name is 4-methoxy-N-[2-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide.

Molecular Properties

• Compound Name: 4-methoxy-N-[2-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
• PubChem CID: 51660298
• Molecular Formula: C26H23N3O3S2
• Molecular Weight: 489.62 g/mol
• Exact Mass: 489.12
• IUPAC Name: 4-methoxy-N-[2-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
• SMILES: COc1ccc(C(=O)Nc2ccc3nc(SCC(=O)N4c5ccccc5C[C@H]4C)sc3c2)cc1
• InChI: InChI=1S/C26H23N3O3S2/c1-16-13-18-5-3-4-6-22(18)29(16)24(30)15-33-26-28-21-12-9-19(14-23(21)34-26)27-25(31)17-7-10-20(32-2)11-8-17/h3-12,14,16H,13,15H2,1-2H3,(H,27,31)/t16-/m1/s1
• InChIKey: DTUHVSNMSUMQSG-MRXNPFEDSA-N
• XLogP: 5.63
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.62
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[2-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide?

The IUPAC name of 4-methoxy-N-[2-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide (CID 51660298) is 4-methoxy-N-[2-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide.

What is the SMILES notation for 4-methoxy-N-[2-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide?

The canonical SMILES for 4-methoxy-N-[2-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide is COc1ccc(C(=O)Nc2ccc3nc(SCC(=O)N4c5ccccc5C[C@H]4C)sc3c2)cc1.

What is the InChIKey of 4-methoxy-N-[2-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide?

The InChIKey is DTUHVSNMSUMQSG-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H23N3O3S2/c1-16-13-18-5-3-4-6-22(18)29(16)24(30)15-33-26-28-21-12-9-19(14-23(21)34-26)27-25(31)17-7-10-20(32-2)11-8-17/h3-12,14,16H,13,15H2,1-2H3,(H,27,31)/t16-/m1/s1.

What are the key properties of 4-methoxy-N-[2-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide?

4-methoxy-N-[2-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide has a molecular weight of 489.62 g/mol, XLogP of 5.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methoxy-N-[2-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide is sourced from PubChem (CID 51660298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).