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

C31H27N5O2S3 — CID 126343592

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

2-(1-methylbenzimidazol-2-yl)sulfanyl-N-[2-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide (PubChem CID 126343592) has the molecular formula C31H27N5O2S3 and a molecular weight of 597.79 g/mol. Its IUPAC name is 2-(1-methylbenzimidazol-2-yl)sulfanyl-N-[2-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide.

Molecular Properties

• Compound Name: 2-(1-methylbenzimidazol-2-yl)sulfanyl-N-[2-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide
• PubChem CID: 126343592
• Molecular Formula: C31H27N5O2S3
• Molecular Weight: 597.79 g/mol
• Exact Mass: 597.13
• IUPAC Name: 2-(1-methylbenzimidazol-2-yl)sulfanyl-N-[2-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide
• SMILES: Cn1c(SCC(=O)Nc2ccc3nc(SCC(=O)n4c5c(c6ccccc64)CCCC5)sc3c2)nc2ccccc21
• InChI: InChI=1S/C31H27N5O2S3/c1-35-26-13-7-4-10-22(26)33-30(35)39-17-28(37)32-19-14-15-23-27(16-19)41-31(34-23)40-18-29(38)36-24-11-5-2-8-20(24)21-9-3-6-12-25(21)36/h2,4-5,7-8,10-11,13-16H,3,6,9,12,17-18H2,1H3,(H,32,37)
• InChIKey: UFIQVJRJYWYYQW-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 81.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.79
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-(1-methylbenzimidazol-2-yl)sulfanyl-N-[2-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide (CID 126343592) is 2-(1-methylbenzimidazol-2-yl)sulfanyl-N-[2-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide.

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

The canonical SMILES for 2-(1-methylbenzimidazol-2-yl)sulfanyl-N-[2-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide is Cn1c(SCC(=O)Nc2ccc3nc(SCC(=O)n4c5c(c6ccccc64)CCCC5)sc3c2)nc2ccccc21.

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

The InChIKey is UFIQVJRJYWYYQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N5O2S3/c1-35-26-13-7-4-10-22(26)33-30(35)39-17-28(37)32-19-14-15-23-27(16-19)41-31(34-23)40-18-29(38)36-24-11-5-2-8-20(24)21-9-3-6-12-25(21)36/h2,4-5,7-8,10-11,13-16H,3,6,9,12,17-18H2,1H3,(H,32,37).

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

2-(1-methylbenzimidazol-2-yl)sulfanyl-N-[2-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide has a molecular weight of 597.79 g/mol, XLogP of 7.18, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-methylbenzimidazol-2-yl)sulfanyl-N-[2-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide is sourced from PubChem (CID 126343592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).