5-chloro-2-[(2-methylphenyl)methylsulfanyl]-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrimidine-4-carboxamide

C23H20ClN5OS3 — CID 19119482

About 5-chloro-2-[(2-methylphenyl)methylsulfanyl]-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrimidine-4-carboxamide

5-chloro-2-[(2-methylphenyl)methylsulfanyl]-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrimidine-4-carboxamide (PubChem CID 19119482) has the molecular formula C23H20ClN5OS3 and a molecular weight of 514.10 g/mol. Its IUPAC name is 5-chloro-2-[(2-methylphenyl)methylsulfanyl]-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-2-[(2-methylphenyl)methylsulfanyl]-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrimidine-4-carboxamide
• PubChem CID: 19119482
• Molecular Formula: C23H20ClN5OS3
• Molecular Weight: 514.10 g/mol
• Exact Mass: 513.05
• IUPAC Name: 5-chloro-2-[(2-methylphenyl)methylsulfanyl]-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrimidine-4-carboxamide
• SMILES: Cc1ccccc1CSc1ncc(Cl)c(C(=O)Nc2nnc(SCc3ccccc3C)s2)n1
• InChI: InChI=1S/C23H20ClN5OS3/c1-14-7-3-5-9-16(14)12-31-21-25-11-18(24)19(26-21)20(30)27-22-28-29-23(33-22)32-13-17-10-6-4-8-15(17)2/h3-11H,12-13H2,1-2H3,(H,27,28,30)
• InChIKey: SSUSZHYHGRCJDP-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 80.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.10
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[(2-methylphenyl)methylsulfanyl]-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrimidine-4-carboxamide?

The IUPAC name of 5-chloro-2-[(2-methylphenyl)methylsulfanyl]-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrimidine-4-carboxamide (CID 19119482) is 5-chloro-2-[(2-methylphenyl)methylsulfanyl]-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrimidine-4-carboxamide.

What is the SMILES notation for 5-chloro-2-[(2-methylphenyl)methylsulfanyl]-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrimidine-4-carboxamide?

The canonical SMILES for 5-chloro-2-[(2-methylphenyl)methylsulfanyl]-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrimidine-4-carboxamide is Cc1ccccc1CSc1ncc(Cl)c(C(=O)Nc2nnc(SCc3ccccc3C)s2)n1.

What is the InChIKey of 5-chloro-2-[(2-methylphenyl)methylsulfanyl]-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrimidine-4-carboxamide?

The InChIKey is SSUSZHYHGRCJDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN5OS3/c1-14-7-3-5-9-16(14)12-31-21-25-11-18(24)19(26-21)20(30)27-22-28-29-23(33-22)32-13-17-10-6-4-8-15(17)2/h3-11H,12-13H2,1-2H3,(H,27,28,30).

What are the key properties of 5-chloro-2-[(2-methylphenyl)methylsulfanyl]-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrimidine-4-carboxamide?

5-chloro-2-[(2-methylphenyl)methylsulfanyl]-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrimidine-4-carboxamide has a molecular weight of 514.10 g/mol, XLogP of 6.44, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-[(2-methylphenyl)methylsulfanyl]-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 19119482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).