2-[(2-chloro-7-methylsulfanylquinolin-3-yl)methylsulfanyl]-5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazole

C18H15ClN4OS3 — CID 24652952

About 2-[(2-chloro-7-methylsulfanylquinolin-3-yl)methylsulfanyl]-5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazole

2-[(2-chloro-7-methylsulfanylquinolin-3-yl)methylsulfanyl]-5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazole (PubChem CID 24652952) has the molecular formula C18H15ClN4OS3 and a molecular weight of 435.00 g/mol. Its IUPAC name is 2-[(2-chloro-7-methylsulfanylquinolin-3-yl)methylsulfanyl]-5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazole.

Molecular Properties

• Compound Name: 2-[(2-chloro-7-methylsulfanylquinolin-3-yl)methylsulfanyl]-5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazole
• PubChem CID: 24652952
• Molecular Formula: C18H15ClN4OS3
• Molecular Weight: 435.00 g/mol
• Exact Mass: 434.01
• IUPAC Name: 2-[(2-chloro-7-methylsulfanylquinolin-3-yl)methylsulfanyl]-5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazole
• SMILES: CSc1ccc2cc(CSc3nnc(-c4sc(C)nc4C)o3)c(Cl)nc2c1
• InChI: InChI=1S/C18H15ClN4OS3/c1-9-15(27-10(2)20-9)17-22-23-18(24-17)26-8-12-6-11-4-5-13(25-3)7-14(11)21-16(12)19/h4-7H,8H2,1-3H3
• InChIKey: IRHREAQFSMETEK-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 64.70 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.00
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-7-methylsulfanylquinolin-3-yl)methylsulfanyl]-5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazole?

The IUPAC name of 2-[(2-chloro-7-methylsulfanylquinolin-3-yl)methylsulfanyl]-5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazole (CID 24652952) is 2-[(2-chloro-7-methylsulfanylquinolin-3-yl)methylsulfanyl]-5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazole.

What is the SMILES notation for 2-[(2-chloro-7-methylsulfanylquinolin-3-yl)methylsulfanyl]-5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazole?

The canonical SMILES for 2-[(2-chloro-7-methylsulfanylquinolin-3-yl)methylsulfanyl]-5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazole is CSc1ccc2cc(CSc3nnc(-c4sc(C)nc4C)o3)c(Cl)nc2c1.

What is the InChIKey of 2-[(2-chloro-7-methylsulfanylquinolin-3-yl)methylsulfanyl]-5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazole?

The InChIKey is IRHREAQFSMETEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4OS3/c1-9-15(27-10(2)20-9)17-22-23-18(24-17)26-8-12-6-11-4-5-13(25-3)7-14(11)21-16(12)19/h4-7H,8H2,1-3H3.

What are the key properties of 2-[(2-chloro-7-methylsulfanylquinolin-3-yl)methylsulfanyl]-5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazole?

2-[(2-chloro-7-methylsulfanylquinolin-3-yl)methylsulfanyl]-5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazole has a molecular weight of 435.00 g/mol, XLogP of 6.03, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-chloro-7-methylsulfanylquinolin-3-yl)methylsulfanyl]-5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 24652952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).