2-[2-[(1S)-2-(7-ethyl-1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide

C24H23N3O2S2 — CID 51645649

About 2-[2-[(1S)-2-(7-ethyl-1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide

2-[2-[(1S)-2-(7-ethyl-1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide (PubChem CID 51645649) has the molecular formula C24H23N3O2S2 and a molecular weight of 449.60 g/mol. Its IUPAC name is 2-[2-[(1S)-2-(7-ethyl-1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide.

Molecular Properties

• Compound Name: 2-[2-[(1S)-2-(7-ethyl-1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide
• PubChem CID: 51645649
• Molecular Formula: C24H23N3O2S2
• Molecular Weight: 449.60 g/mol
• Exact Mass: 449.12
• IUPAC Name: 2-[2-[(1S)-2-(7-ethyl-1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide
• SMILES: CCc1cccc2c(C(=O)[C@@H](Sc3nc(C)c(CC(N)=O)s3)c3ccccc3)c[nH]c12
• InChI: InChI=1S/C24H23N3O2S2/c1-3-15-10-7-11-17-18(13-26-21(15)17)22(29)23(16-8-5-4-6-9-16)31-24-27-14(2)19(30-24)12-20(25)28/h4-11,13,23,26H,3,12H2,1-2H3,(H2,25,28)/t23-/m0/s1
• InChIKey: BNGNVIYNKVEJKQ-QHCPKHFHSA-N
• XLogP: 5.24
• TPSA: 88.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.60
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1S)-2-(7-ethyl-1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide?

The IUPAC name of 2-[2-[(1S)-2-(7-ethyl-1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide (CID 51645649) is 2-[2-[(1S)-2-(7-ethyl-1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide.

What is the SMILES notation for 2-[2-[(1S)-2-(7-ethyl-1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide?

The canonical SMILES for 2-[2-[(1S)-2-(7-ethyl-1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide is CCc1cccc2c(C(=O)[C@@H](Sc3nc(C)c(CC(N)=O)s3)c3ccccc3)c[nH]c12.

What is the InChIKey of 2-[2-[(1S)-2-(7-ethyl-1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide?

The InChIKey is BNGNVIYNKVEJKQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H23N3O2S2/c1-3-15-10-7-11-17-18(13-26-21(15)17)22(29)23(16-8-5-4-6-9-16)31-24-27-14(2)19(30-24)12-20(25)28/h4-11,13,23,26H,3,12H2,1-2H3,(H2,25,28)/t23-/m0/s1.

What are the key properties of 2-[2-[(1S)-2-(7-ethyl-1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide?

2-[2-[(1S)-2-(7-ethyl-1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide has a molecular weight of 449.60 g/mol, XLogP of 5.24, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(1S)-2-(7-ethyl-1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide is sourced from PubChem (CID 51645649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).