4-[(E)-[2-(2-methylprop-2-enylimino)-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol

C18H17N3O2S2 — CID 135684468

About 4-[(E)-[2-(2-methylprop-2-enylimino)-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol

4-[(E)-[2-(2-methylprop-2-enylimino)-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol (PubChem CID 135684468) has the molecular formula C18H17N3O2S2 and a molecular weight of 371.49 g/mol. Its IUPAC name is 4-[(E)-[2-(2-methylprop-2-enylimino)-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol.

Molecular Properties

• Compound Name: 4-[(E)-[2-(2-methylprop-2-enylimino)-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol
• PubChem CID: 135684468
• Molecular Formula: C18H17N3O2S2
• Molecular Weight: 371.49 g/mol
• Exact Mass: 371.08
• IUPAC Name: 4-[(E)-[2-(2-methylprop-2-enylimino)-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol
• SMILES: C=C(C)C/N=c1\scc(-c2cccs2)n1/N=C/c1ccc(O)c(O)c1
• InChI: InChI=1S/C18H17N3O2S2/c1-12(2)9-19-18-21(14(11-25-18)17-4-3-7-24-17)20-10-13-5-6-15(22)16(23)8-13/h3-8,10-11,22-23H,1,9H2,2H3/b19-18-,20-10+
• InChIKey: VDGSZMLEWDPLFS-VZIMSOPNSA-N
• XLogP: 4.05
• TPSA: 70.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	371.49
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[2-(2-methylprop-2-enylimino)-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol?

The IUPAC name of 4-[(E)-[2-(2-methylprop-2-enylimino)-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol (CID 135684468) is 4-[(E)-[2-(2-methylprop-2-enylimino)-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol.

What is the SMILES notation for 4-[(E)-[2-(2-methylprop-2-enylimino)-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol?

The canonical SMILES for 4-[(E)-[2-(2-methylprop-2-enylimino)-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol is C=C(C)C/N=c1\scc(-c2cccs2)n1/N=C/c1ccc(O)c(O)c1.

What is the InChIKey of 4-[(E)-[2-(2-methylprop-2-enylimino)-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol?

The InChIKey is VDGSZMLEWDPLFS-VZIMSOPNSA-N. The full InChI is InChI=1S/C18H17N3O2S2/c1-12(2)9-19-18-21(14(11-25-18)17-4-3-7-24-17)20-10-13-5-6-15(22)16(23)8-13/h3-8,10-11,22-23H,1,9H2,2H3/b19-18-,20-10+.

What are the key properties of 4-[(E)-[2-(2-methylprop-2-enylimino)-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol?

4-[(E)-[2-(2-methylprop-2-enylimino)-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol has a molecular weight of 371.49 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-[2-(2-methylprop-2-enylimino)-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol is sourced from PubChem (CID 135684468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).