3-chloro-N-[5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide

C14H11ClN6O2S3 — CID 3357173

About 3-chloro-N-[5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide

3-chloro-N-[5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 3357173) has the molecular formula C14H11ClN6O2S3 and a molecular weight of 426.94 g/mol. Its IUPAC name is 3-chloro-N-[5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 3-chloro-N-[5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
• PubChem CID: 3357173
• Molecular Formula: C14H11ClN6O2S3
• Molecular Weight: 426.94 g/mol
• Exact Mass: 425.98
• IUPAC Name: 3-chloro-N-[5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
• SMILES: Cc1nnc(NC(=O)CSc2nnc(NC(=O)c3cccc(Cl)c3)s2)s1
• InChI: InChI=1S/C14H11ClN6O2S3/c1-7-18-19-12(25-7)16-10(22)6-24-14-21-20-13(26-14)17-11(23)8-3-2-4-9(15)5-8/h2-5H,6H2,1H3,(H,16,19,22)(H,17,20,23)
• InChIKey: IFEOIXYKQHCSBM-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 109.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.94
LogP ≤ 5	3.33
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 3-chloro-N-[5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?

The IUPAC name of 3-chloro-N-[5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (CID 3357173) is 3-chloro-N-[5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.

What is the SMILES notation for 3-chloro-N-[5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?

The canonical SMILES for 3-chloro-N-[5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is Cc1nnc(NC(=O)CSc2nnc(NC(=O)c3cccc(Cl)c3)s2)s1.

What is the InChIKey of 3-chloro-N-[5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?

The InChIKey is IFEOIXYKQHCSBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN6O2S3/c1-7-18-19-12(25-7)16-10(22)6-24-14-21-20-13(26-14)17-11(23)8-3-2-4-9(15)5-8/h2-5H,6H2,1H3,(H,16,19,22)(H,17,20,23).

What are the key properties of 3-chloro-N-[5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?

3-chloro-N-[5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 426.94 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 3357173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).