[2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone

C30H28N6O2S2 — CID 1200609

About [2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone

[2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone (PubChem CID 1200609) has the molecular formula C30H28N6O2S2 and a molecular weight of 568.73 g/mol. Its IUPAC name is [2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
• PubChem CID: 1200609
• Molecular Formula: C30H28N6O2S2
• Molecular Weight: 568.73 g/mol
• Exact Mass: 568.17
• IUPAC Name: [2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
• SMILES: O=C(c1csc(CSc2nnc(-c3ccco3)n2-c2ccccc2)n1)N1CCN(C/C=C/c2ccccc2)CC1
• InChI: InChI=1S/C30H28N6O2S2/c37-29(35-18-16-34(17-19-35)15-7-11-23-9-3-1-4-10-23)25-21-39-27(31-25)22-40-30-33-32-28(26-14-8-20-38-26)36(30)24-12-5-2-6-13-24/h1-14,20-21H,15-19,22H2/b11-7+
• InChIKey: GITIFIIZBVQXNY-YRNVUSSQSA-N
• XLogP: 5.75
• TPSA: 80.29 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.73
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?

The IUPAC name of [2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone (CID 1200609) is [2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone.

What is the SMILES notation for [2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?

The canonical SMILES for [2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone is O=C(c1csc(CSc2nnc(-c3ccco3)n2-c2ccccc2)n1)N1CCN(C/C=C/c2ccccc2)CC1.

What is the InChIKey of [2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?

The InChIKey is GITIFIIZBVQXNY-YRNVUSSQSA-N. The full InChI is InChI=1S/C30H28N6O2S2/c37-29(35-18-16-34(17-19-35)15-7-11-23-9-3-1-4-10-23)25-21-39-27(31-25)22-40-30-33-32-28(26-14-8-20-38-26)36(30)24-12-5-2-6-13-24/h1-14,20-21H,15-19,22H2/b11-7+.

What are the key properties of [2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?

[2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone has a molecular weight of 568.73 g/mol, XLogP of 5.75, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone is sourced from PubChem (CID 1200609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).