N-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide

C23H25ClN4O5S2 — CID 44956708

About N-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide

N-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide (PubChem CID 44956708) has the molecular formula C23H25ClN4O5S2 and a molecular weight of 537.06 g/mol. Its IUPAC name is N-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide.

Molecular Properties

• Compound Name: N-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide
• PubChem CID: 44956708
• Molecular Formula: C23H25ClN4O5S2
• Molecular Weight: 537.06 g/mol
• Exact Mass: 536.10
• IUPAC Name: N-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide
• SMILES: CCOc1cc(C(=O)Nc2nnc(SCC(=O)Nc3cccc(Cl)c3)s2)cc(OCC)c1OCC
• InChI: InChI=1S/C23H25ClN4O5S2/c1-4-31-17-10-14(11-18(32-5-2)20(17)33-6-3)21(30)26-22-27-28-23(35-22)34-13-19(29)25-16-9-7-8-15(24)12-16/h7-12H,4-6,13H2,1-3H3,(H,25,29)(H,26,27,30)
• InChIKey: QYTAPPQJOISDBC-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 111.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.06
LogP ≤ 5	5.37
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 N-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide?

The IUPAC name of N-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide (CID 44956708) is N-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide.

What is the SMILES notation for N-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide?

The canonical SMILES for N-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide is CCOc1cc(C(=O)Nc2nnc(SCC(=O)Nc3cccc(Cl)c3)s2)cc(OCC)c1OCC.

What is the InChIKey of N-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide?

The InChIKey is QYTAPPQJOISDBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O5S2/c1-4-31-17-10-14(11-18(32-5-2)20(17)33-6-3)21(30)26-22-27-28-23(35-22)34-13-19(29)25-16-9-7-8-15(24)12-16/h7-12H,4-6,13H2,1-3H3,(H,25,29)(H,26,27,30).

What are the key properties of N-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide?

N-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide has a molecular weight of 537.06 g/mol, XLogP of 5.37, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide is sourced from PubChem (CID 44956708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).