5-chloro-2-methoxy-N-[5-[2-oxo-2-[[5-(2,4,6-trimethylphenyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide

C23H21ClN6O3S3 — CID 3469392

About 5-chloro-2-methoxy-N-[5-[2-oxo-2-[[5-(2,4,6-trimethylphenyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide

5-chloro-2-methoxy-N-[5-[2-oxo-2-[[5-(2,4,6-trimethylphenyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 3469392) has the molecular formula C23H21ClN6O3S3 and a molecular weight of 561.11 g/mol. Its IUPAC name is 5-chloro-2-methoxy-N-[5-[2-oxo-2-[[5-(2,4,6-trimethylphenyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 5-chloro-2-methoxy-N-[5-[2-oxo-2-[[5-(2,4,6-trimethylphenyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
• PubChem CID: 3469392
• Molecular Formula: C23H21ClN6O3S3
• Molecular Weight: 561.11 g/mol
• Exact Mass: 560.05
• IUPAC Name: 5-chloro-2-methoxy-N-[5-[2-oxo-2-[[5-(2,4,6-trimethylphenyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
• SMILES: COc1ccc(Cl)cc1C(=O)Nc1nnc(SCC(=O)Nc2nnc(-c3c(C)cc(C)cc3C)s2)s1
• InChI: InChI=1S/C23H21ClN6O3S3/c1-11-7-12(2)18(13(3)8-11)20-27-28-21(35-20)25-17(31)10-34-23-30-29-22(36-23)26-19(32)15-9-14(24)5-6-16(15)33-4/h5-9H,10H2,1-4H3,(H,25,28,31)(H,26,29,32)
• InChIKey: UMHZEUGJZVMODA-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 118.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.11
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 5-chloro-2-methoxy-N-[5-[2-oxo-2-[[5-(2,4,6-trimethylphenyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?

The IUPAC name of 5-chloro-2-methoxy-N-[5-[2-oxo-2-[[5-(2,4,6-trimethylphenyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (CID 3469392) is 5-chloro-2-methoxy-N-[5-[2-oxo-2-[[5-(2,4,6-trimethylphenyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.

What is the SMILES notation for 5-chloro-2-methoxy-N-[5-[2-oxo-2-[[5-(2,4,6-trimethylphenyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?

The canonical SMILES for 5-chloro-2-methoxy-N-[5-[2-oxo-2-[[5-(2,4,6-trimethylphenyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is COc1ccc(Cl)cc1C(=O)Nc1nnc(SCC(=O)Nc2nnc(-c3c(C)cc(C)cc3C)s2)s1.

What is the InChIKey of 5-chloro-2-methoxy-N-[5-[2-oxo-2-[[5-(2,4,6-trimethylphenyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?

The InChIKey is UMHZEUGJZVMODA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN6O3S3/c1-11-7-12(2)18(13(3)8-11)20-27-28-21(35-20)25-17(31)10-34-23-30-29-22(36-23)26-19(32)15-9-14(24)5-6-16(15)33-4/h5-9H,10H2,1-4H3,(H,25,28,31)(H,26,29,32).

What are the key properties of 5-chloro-2-methoxy-N-[5-[2-oxo-2-[[5-(2,4,6-trimethylphenyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?

5-chloro-2-methoxy-N-[5-[2-oxo-2-[[5-(2,4,6-trimethylphenyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 561.11 g/mol, XLogP of 5.63, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-methoxy-N-[5-[2-oxo-2-[[5-(2,4,6-trimethylphenyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 3469392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).