(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate

C19H15N3O3S3 — CID 24675613

About (5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate

(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate (PubChem CID 24675613) has the molecular formula C19H15N3O3S3 and a molecular weight of 429.55 g/mol. Its IUPAC name is (5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate.

Molecular Properties

• Compound Name: (5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
• PubChem CID: 24675613
• Molecular Formula: C19H15N3O3S3
• Molecular Weight: 429.55 g/mol
• Exact Mass: 429.03
• IUPAC Name: (5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
• SMILES: Cc1nc(CSc2ccc(C(=O)OCc3noc(-c4ccsc4)n3)cc2)cs1
• InChI: InChI=1S/C19H15N3O3S3/c1-12-20-15(10-27-12)11-28-16-4-2-13(3-5-16)19(23)24-8-17-21-18(25-22-17)14-6-7-26-9-14/h2-7,9-10H,8,11H2,1H3
• InChIKey: QJSBIJSDVODVMZ-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 78.11 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.55
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate?

The IUPAC name of (5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate (CID 24675613) is (5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate.

What is the SMILES notation for (5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate?

The canonical SMILES for (5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate is Cc1nc(CSc2ccc(C(=O)OCc3noc(-c4ccsc4)n3)cc2)cs1.

What is the InChIKey of (5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate?

The InChIKey is QJSBIJSDVODVMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O3S3/c1-12-20-15(10-27-12)11-28-16-4-2-13(3-5-16)19(23)24-8-17-21-18(25-22-17)14-6-7-26-9-14/h2-7,9-10H,8,11H2,1H3.

What are the key properties of (5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate?

(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate has a molecular weight of 429.55 g/mol, XLogP of 5.21, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate is sourced from PubChem (CID 24675613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).