N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetamide

C15H15ClN4OS4 — CID 4920912

About N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetamide

N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetamide (PubChem CID 4920912) has the molecular formula C15H15ClN4OS4 and a molecular weight of 431.03 g/mol. Its IUPAC name is N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
• PubChem CID: 4920912
• Molecular Formula: C15H15ClN4OS4
• Molecular Weight: 431.03 g/mol
• Exact Mass: 429.98
• IUPAC Name: N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
• SMILES: CCCCSc1nnc(NC(=O)CSc2nc3cc(Cl)ccc3s2)s1
• InChI: InChI=1S/C15H15ClN4OS4/c1-2-3-6-22-15-20-19-13(25-15)18-12(21)8-23-14-17-10-7-9(16)4-5-11(10)24-14/h4-5,7H,2-3,6,8H2,1H3,(H,18,19,21)
• InChIKey: QMCIUVIEJCGCAJ-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 67.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.03
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetamide (CID 4920912) is N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetamide.

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

The canonical SMILES for N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetamide is CCCCSc1nnc(NC(=O)CSc2nc3cc(Cl)ccc3s2)s1.

What is the InChIKey of N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetamide?

The InChIKey is QMCIUVIEJCGCAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN4OS4/c1-2-3-6-22-15-20-19-13(25-15)18-12(21)8-23-14-17-10-7-9(16)4-5-11(10)24-14/h4-5,7H,2-3,6,8H2,1H3,(H,18,19,21).

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

N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetamide has a molecular weight of 431.03 g/mol, XLogP of 5.42, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 4920912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).