2-[[5-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C13H11N5O2S4 — CID 6492842

About 2-[[5-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

2-[[5-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 6492842) has the molecular formula C13H11N5O2S4 and a molecular weight of 397.53 g/mol. Its IUPAC name is 2-[[5-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: 2-[[5-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
• PubChem CID: 6492842
• Molecular Formula: C13H11N5O2S4
• Molecular Weight: 397.53 g/mol
• Exact Mass: 396.98
• IUPAC Name: 2-[[5-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
• SMILES: NC(=O)CSc1nnc(NC(=O)CSc2nc3ccccc3s2)s1
• InChI: InChI=1S/C13H11N5O2S4/c14-9(19)5-21-13-18-17-11(24-13)16-10(20)6-22-12-15-7-3-1-2-4-8(7)23-12/h1-4H,5-6H2,(H2,14,19)(H,16,17,20)
• InChIKey: DKPLUBJNRUDQHT-UHFFFAOYSA-N
• XLogP: 2.46
• TPSA: 110.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.53
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The IUPAC name of 2-[[5-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 6492842) is 2-[[5-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

What is the SMILES notation for 2-[[5-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The canonical SMILES for 2-[[5-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is NC(=O)CSc1nnc(NC(=O)CSc2nc3ccccc3s2)s1.

What is the InChIKey of 2-[[5-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The InChIKey is DKPLUBJNRUDQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O2S4/c14-9(19)5-21-13-18-17-11(24-13)16-10(20)6-22-12-15-7-3-1-2-4-8(7)23-12/h1-4H,5-6H2,(H2,14,19)(H,16,17,20).

What are the key properties of 2-[[5-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

2-[[5-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 397.53 g/mol, XLogP of 2.46, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 6492842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).