N-[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-phenylpropanamide

C26H23N3O2S2 — CID 4179605

About N-[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-phenylpropanamide

N-[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-phenylpropanamide (PubChem CID 4179605) has the molecular formula C26H23N3O2S2 and a molecular weight of 473.62 g/mol. Its IUPAC name is N-[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-phenylpropanamide
• PubChem CID: 4179605
• Molecular Formula: C26H23N3O2S2
• Molecular Weight: 473.62 g/mol
• Exact Mass: 473.12
• IUPAC Name: N-[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-phenylpropanamide
• SMILES: O=C(CCc1ccccc1)Nc1ccc2nc(SCC(=O)N3CCc4ccccc43)sc2c1
• InChI: InChI=1S/C26H23N3O2S2/c30-24(13-10-18-6-2-1-3-7-18)27-20-11-12-21-23(16-20)33-26(28-21)32-17-25(31)29-15-14-19-8-4-5-9-22(19)29/h1-9,11-12,16H,10,13-15,17H2,(H,27,30)
• InChIKey: VCZSJKFVECODNZ-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.62
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-phenylpropanamide?

The IUPAC name of N-[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-phenylpropanamide (CID 4179605) is N-[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-phenylpropanamide.

What is the SMILES notation for N-[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-phenylpropanamide?

The canonical SMILES for N-[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-phenylpropanamide is O=C(CCc1ccccc1)Nc1ccc2nc(SCC(=O)N3CCc4ccccc43)sc2c1.

What is the InChIKey of N-[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-phenylpropanamide?

The InChIKey is VCZSJKFVECODNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O2S2/c30-24(13-10-18-6-2-1-3-7-18)27-20-11-12-21-23(16-20)33-26(28-21)32-17-25(31)29-15-14-19-8-4-5-9-22(19)29/h1-9,11-12,16H,10,13-15,17H2,(H,27,30).

What are the key properties of N-[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-phenylpropanamide?

N-[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-phenylpropanamide has a molecular weight of 473.62 g/mol, XLogP of 5.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-phenylpropanamide is sourced from PubChem (CID 4179605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).