Tioconazole

C₁₆H₁₃Cl₃N₂OS — CID 5482

About Tioconazole

Tioconazole (PubChem CID 5482) has the molecular formula C₁₆H₁₃Cl₃N₂OS and a molecular weight of 387.72 g/mol. Its IUPAC name is 1-[2-[(2-chlorothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole.

Molecular Properties

• Compound Name: Tioconazole
• PubChem CID: 5482
• Molecular Formula: C₁₆H₁₃Cl₃N₂OS
• Molecular Weight: 387.72 g/mol
• Exact Mass: 385.98
• IUPAC Name: 1-[2-[(2-chlorothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole
• SMILES: Clc1ccc(C(Cn2ccnc2)OCc2ccsc2Cl)c(Cl)c1
• InChI: InChI=1S/C16H13Cl3N2OS/c17-12-1-2-13(14(18)7-12)15(8-21-5-4-20-10-21)22-9-11-3-6-23-16(11)19/h1-7,10,15H,8-9H2
• InChIKey: QXHHHPZILQDDPS-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 27.05 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	387.72
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of Tioconazole?

The IUPAC name of Tioconazole (CID 5482) is 1-[2-[(2-chlorothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole.

What is the SMILES notation for Tioconazole?

The canonical SMILES for Tioconazole is Clc1ccc(C(Cn2ccnc2)OCc2ccsc2Cl)c(Cl)c1.

What is the InChIKey of Tioconazole?

The InChIKey is QXHHHPZILQDDPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl3N2OS/c17-12-1-2-13(14(18)7-12)15(8-21-5-4-20-10-21)22-9-11-3-6-23-16(11)19/h1-7,10,15H,8-9H2.

What are the key properties of Tioconazole?

Tioconazole has a molecular weight of 387.72 g/mol, XLogP of 5.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Tioconazole is sourced from PubChem (CID 5482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 5482 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 2675 — approved-drug record (CC BY-SA 4.0)

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