2-(2-chlorophenyl)-4-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole

C25H25ClN4OS2 — CID 19637458

About 2-(2-chlorophenyl)-4-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole

2-(2-chlorophenyl)-4-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole (PubChem CID 19637458) has the molecular formula C25H25ClN4OS2 and a molecular weight of 497.09 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-4-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole.

Molecular Properties

• Compound Name: 2-(2-chlorophenyl)-4-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
• PubChem CID: 19637458
• Molecular Formula: C25H25ClN4OS2
• Molecular Weight: 497.09 g/mol
• Exact Mass: 496.12
• IUPAC Name: 2-(2-chlorophenyl)-4-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
• SMILES: C=CCn1c(SCc2csc(-c3ccccc3Cl)n2)nnc1C(C)Oc1cc(C)cc(C)c1
• InChI: InChI=1S/C25H25ClN4OS2/c1-5-10-30-23(18(4)31-20-12-16(2)11-17(3)13-20)28-29-25(30)33-15-19-14-32-24(27-19)21-8-6-7-9-22(21)26/h5-9,11-14,18H,1,10,15H2,2-4H3
• InChIKey: KGSUUXCCSNWCAZ-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 52.83 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.09
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-4-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole?

The IUPAC name of 2-(2-chlorophenyl)-4-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole (CID 19637458) is 2-(2-chlorophenyl)-4-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole.

What is the SMILES notation for 2-(2-chlorophenyl)-4-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole?

The canonical SMILES for 2-(2-chlorophenyl)-4-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole is C=CCn1c(SCc2csc(-c3ccccc3Cl)n2)nnc1C(C)Oc1cc(C)cc(C)c1.

What is the InChIKey of 2-(2-chlorophenyl)-4-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole?

The InChIKey is KGSUUXCCSNWCAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4OS2/c1-5-10-30-23(18(4)31-20-12-16(2)11-17(3)13-20)28-29-25(30)33-15-19-14-32-24(27-19)21-8-6-7-9-22(21)26/h5-9,11-14,18H,1,10,15H2,2-4H3.

What are the key properties of 2-(2-chlorophenyl)-4-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole?

2-(2-chlorophenyl)-4-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole has a molecular weight of 497.09 g/mol, XLogP of 7.29, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-chlorophenyl)-4-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole is sourced from PubChem (CID 19637458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).