2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide

C21H20ClN5OS2 — CID 24519462

About 2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide

2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide (PubChem CID 24519462) has the molecular formula C21H20ClN5OS2 and a molecular weight of 458.01 g/mol. Its IUPAC name is 2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
• PubChem CID: 24519462
• Molecular Formula: C21H20ClN5OS2
• Molecular Weight: 458.01 g/mol
• Exact Mass: 457.08
• IUPAC Name: 2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
• SMILES: Cc1ccc(Nc2nnc(SCC(=O)NCCc3c[nH]c4ccccc34)s2)cc1Cl
• InChI: InChI=1S/C21H20ClN5OS2/c1-13-6-7-15(10-17(13)22)25-20-26-27-21(30-20)29-12-19(28)23-9-8-14-11-24-18-5-3-2-4-16(14)18/h2-7,10-11,24H,8-9,12H2,1H3,(H,23,28)(H,25,26)
• InChIKey: WBULTXWXEQPTEH-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 82.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.01
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide?

The IUPAC name of 2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide (CID 24519462) is 2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide.

What is the SMILES notation for 2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide?

The canonical SMILES for 2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide is Cc1ccc(Nc2nnc(SCC(=O)NCCc3c[nH]c4ccccc34)s2)cc1Cl.

What is the InChIKey of 2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide?

The InChIKey is WBULTXWXEQPTEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5OS2/c1-13-6-7-15(10-17(13)22)25-20-26-27-21(30-20)29-12-19(28)23-9-8-14-11-24-18-5-3-2-4-16(14)18/h2-7,10-11,24H,8-9,12H2,1H3,(H,23,28)(H,25,26).

What are the key properties of 2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide?

2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide has a molecular weight of 458.01 g/mol, XLogP of 5.18, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide is sourced from PubChem (CID 24519462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).