2-[2-oxo-2-[[2-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]amino]ethyl]sulfanyl-N-phenylacetamide

C31H28N4O3S3 — CID 4029143

About 2-[2-oxo-2-[[2-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]amino]ethyl]sulfanyl-N-phenylacetamide

2-[2-oxo-2-[[2-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]amino]ethyl]sulfanyl-N-phenylacetamide (PubChem CID 4029143) has the molecular formula C31H28N4O3S3 and a molecular weight of 600.79 g/mol. Its IUPAC name is 2-[2-oxo-2-[[2-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]amino]ethyl]sulfanyl-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[2-oxo-2-[[2-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]amino]ethyl]sulfanyl-N-phenylacetamide
• PubChem CID: 4029143
• Molecular Formula: C31H28N4O3S3
• Molecular Weight: 600.79 g/mol
• Exact Mass: 600.13
• IUPAC Name: 2-[2-oxo-2-[[2-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]amino]ethyl]sulfanyl-N-phenylacetamide
• SMILES: O=C(CSCC(=O)Nc1ccc2nc(SCC(=O)n3c4c(c5ccccc53)CCCC4)sc2c1)Nc1ccccc1
• InChI: InChI=1S/C31H28N4O3S3/c36-28(32-20-8-2-1-3-9-20)17-39-18-29(37)33-21-14-15-24-27(16-21)41-31(34-24)40-19-30(38)35-25-12-6-4-10-22(25)23-11-5-7-13-26(23)35/h1-4,6,8-10,12,14-16H,5,7,11,13,17-19H2,(H,32,36)(H,33,37)
• InChIKey: YDIOIPIABDGGAI-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 93.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.79
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-[[2-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]amino]ethyl]sulfanyl-N-phenylacetamide?

The IUPAC name of 2-[2-oxo-2-[[2-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]amino]ethyl]sulfanyl-N-phenylacetamide (CID 4029143) is 2-[2-oxo-2-[[2-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]amino]ethyl]sulfanyl-N-phenylacetamide.

What is the SMILES notation for 2-[2-oxo-2-[[2-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]amino]ethyl]sulfanyl-N-phenylacetamide?

The canonical SMILES for 2-[2-oxo-2-[[2-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]amino]ethyl]sulfanyl-N-phenylacetamide is O=C(CSCC(=O)Nc1ccc2nc(SCC(=O)n3c4c(c5ccccc53)CCCC4)sc2c1)Nc1ccccc1.

What is the InChIKey of 2-[2-oxo-2-[[2-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]amino]ethyl]sulfanyl-N-phenylacetamide?

The InChIKey is YDIOIPIABDGGAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N4O3S3/c36-28(32-20-8-2-1-3-9-20)17-39-18-29(37)33-21-14-15-24-27(16-21)41-31(34-24)40-19-30(38)35-25-12-6-4-10-22(25)23-11-5-7-13-26(23)35/h1-4,6,8-10,12,14-16H,5,7,11,13,17-19H2,(H,32,36)(H,33,37).

What are the key properties of 2-[2-oxo-2-[[2-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]amino]ethyl]sulfanyl-N-phenylacetamide?

2-[2-oxo-2-[[2-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]amino]ethyl]sulfanyl-N-phenylacetamide has a molecular weight of 600.79 g/mol, XLogP of 6.87, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-oxo-2-[[2-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]amino]ethyl]sulfanyl-N-phenylacetamide is sourced from PubChem (CID 4029143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).