2,5-difluoro-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]benzamide

C16H13F2N5OS2 — CID 25470252

About 2,5-difluoro-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]benzamide

2,5-difluoro-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]benzamide (PubChem CID 25470252) has the molecular formula C16H13F2N5OS2 and a molecular weight of 393.44 g/mol. Its IUPAC name is 2,5-difluoro-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 2,5-difluoro-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]benzamide
• PubChem CID: 25470252
• Molecular Formula: C16H13F2N5OS2
• Molecular Weight: 393.44 g/mol
• Exact Mass: 393.05
• IUPAC Name: 2,5-difluoro-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]benzamide
• SMILES: C=CCn1c(-c2sc(NC(=O)c3cc(F)ccc3F)nc2C)n[nH]c1=S
• InChI: InChI=1S/C16H13F2N5OS2/c1-3-6-23-13(21-22-16(23)25)12-8(2)19-15(26-12)20-14(24)10-7-9(17)4-5-11(10)18/h3-5,7H,1,6H2,2H3,(H,22,25)(H,19,20,24)
• InChIKey: DJERKGOMHDDOLP-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 75.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.44
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]benzamide?

The IUPAC name of 2,5-difluoro-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]benzamide (CID 25470252) is 2,5-difluoro-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]benzamide.

What is the SMILES notation for 2,5-difluoro-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]benzamide?

The canonical SMILES for 2,5-difluoro-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]benzamide is C=CCn1c(-c2sc(NC(=O)c3cc(F)ccc3F)nc2C)n[nH]c1=S.

What is the InChIKey of 2,5-difluoro-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]benzamide?

The InChIKey is DJERKGOMHDDOLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2N5OS2/c1-3-6-23-13(21-22-16(23)25)12-8(2)19-15(26-12)20-14(24)10-7-9(17)4-5-11(10)18/h3-5,7H,1,6H2,2H3,(H,22,25)(H,19,20,24).

What are the key properties of 2,5-difluoro-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]benzamide?

2,5-difluoro-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]benzamide has a molecular weight of 393.44 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-difluoro-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 25470252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).