4-[C-methyl-N-[2-(2-phenylethylimino)-4-thiophen-2-yl-1,3-thiazol-3-yl]carbonimidoyl]benzene-1,3-diol

C23H21N3O2S2 — CID 135718947

About 4-[C-methyl-N-[2-(2-phenylethylimino)-4-thiophen-2-yl-1,3-thiazol-3-yl]carbonimidoyl]benzene-1,3-diol

4-[C-methyl-N-[2-(2-phenylethylimino)-4-thiophen-2-yl-1,3-thiazol-3-yl]carbonimidoyl]benzene-1,3-diol (PubChem CID 135718947) has the molecular formula C23H21N3O2S2 and a molecular weight of 435.57 g/mol. Its IUPAC name is 4-[C-methyl-N-[2-(2-phenylethylimino)-4-thiophen-2-yl-1,3-thiazol-3-yl]carbonimidoyl]benzene-1,3-diol.

Molecular Properties

• Compound Name: 4-[C-methyl-N-[2-(2-phenylethylimino)-4-thiophen-2-yl-1,3-thiazol-3-yl]carbonimidoyl]benzene-1,3-diol
• PubChem CID: 135718947
• Molecular Formula: C23H21N3O2S2
• Molecular Weight: 435.57 g/mol
• Exact Mass: 435.11
• IUPAC Name: 4-[C-methyl-N-[2-(2-phenylethylimino)-4-thiophen-2-yl-1,3-thiazol-3-yl]carbonimidoyl]benzene-1,3-diol
• SMILES: CC(=Nn1c(-c2cccs2)cs/c1=N\CCc1ccccc1)c1ccc(O)cc1O
• InChI: InChI=1S/C23H21N3O2S2/c1-16(19-10-9-18(27)14-21(19)28)25-26-20(22-8-5-13-29-22)15-30-23(26)24-12-11-17-6-3-2-4-7-17/h2-10,13-15,27-28H,11-12H2,1H3/b24-23-,25-16?
• InChIKey: GXCCJIRNIOXNOQ-CTQCDUDSSA-N
• XLogP: 5.11
• TPSA: 70.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.57
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[C-methyl-N-[2-(2-phenylethylimino)-4-thiophen-2-yl-1,3-thiazol-3-yl]carbonimidoyl]benzene-1,3-diol?

The IUPAC name of 4-[C-methyl-N-[2-(2-phenylethylimino)-4-thiophen-2-yl-1,3-thiazol-3-yl]carbonimidoyl]benzene-1,3-diol (CID 135718947) is 4-[C-methyl-N-[2-(2-phenylethylimino)-4-thiophen-2-yl-1,3-thiazol-3-yl]carbonimidoyl]benzene-1,3-diol.

What is the SMILES notation for 4-[C-methyl-N-[2-(2-phenylethylimino)-4-thiophen-2-yl-1,3-thiazol-3-yl]carbonimidoyl]benzene-1,3-diol?

The canonical SMILES for 4-[C-methyl-N-[2-(2-phenylethylimino)-4-thiophen-2-yl-1,3-thiazol-3-yl]carbonimidoyl]benzene-1,3-diol is CC(=Nn1c(-c2cccs2)cs/c1=N\CCc1ccccc1)c1ccc(O)cc1O.

What is the InChIKey of 4-[C-methyl-N-[2-(2-phenylethylimino)-4-thiophen-2-yl-1,3-thiazol-3-yl]carbonimidoyl]benzene-1,3-diol?

The InChIKey is GXCCJIRNIOXNOQ-CTQCDUDSSA-N. The full InChI is InChI=1S/C23H21N3O2S2/c1-16(19-10-9-18(27)14-21(19)28)25-26-20(22-8-5-13-29-22)15-30-23(26)24-12-11-17-6-3-2-4-7-17/h2-10,13-15,27-28H,11-12H2,1H3/b24-23-,25-16?.

What are the key properties of 4-[C-methyl-N-[2-(2-phenylethylimino)-4-thiophen-2-yl-1,3-thiazol-3-yl]carbonimidoyl]benzene-1,3-diol?

4-[C-methyl-N-[2-(2-phenylethylimino)-4-thiophen-2-yl-1,3-thiazol-3-yl]carbonimidoyl]benzene-1,3-diol has a molecular weight of 435.57 g/mol, XLogP of 5.11, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[C-methyl-N-[2-(2-phenylethylimino)-4-thiophen-2-yl-1,3-thiazol-3-yl]carbonimidoyl]benzene-1,3-diol is sourced from PubChem (CID 135718947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).