4-[C-methyl-N-[4-(4-nitrophenyl)-2-(4-propan-2-ylphenyl)imino-1,3-thiazol-3-yl]carbonimidoyl]benzene-1,3-diol

C26H24N4O4S — CID 135719459

About 4-[C-methyl-N-[4-(4-nitrophenyl)-2-(4-propan-2-ylphenyl)imino-1,3-thiazol-3-yl]carbonimidoyl]benzene-1,3-diol

4-[C-methyl-N-[4-(4-nitrophenyl)-2-(4-propan-2-ylphenyl)imino-1,3-thiazol-3-yl]carbonimidoyl]benzene-1,3-diol (PubChem CID 135719459) has the molecular formula C26H24N4O4S and a molecular weight of 488.57 g/mol. Its IUPAC name is 4-[C-methyl-N-[4-(4-nitrophenyl)-2-(4-propan-2-ylphenyl)imino-1,3-thiazol-3-yl]carbonimidoyl]benzene-1,3-diol.

Molecular Properties

• Compound Name: 4-[C-methyl-N-[4-(4-nitrophenyl)-2-(4-propan-2-ylphenyl)imino-1,3-thiazol-3-yl]carbonimidoyl]benzene-1,3-diol
• PubChem CID: 135719459
• Molecular Formula: C26H24N4O4S
• Molecular Weight: 488.57 g/mol
• Exact Mass: 488.15
• IUPAC Name: 4-[C-methyl-N-[4-(4-nitrophenyl)-2-(4-propan-2-ylphenyl)imino-1,3-thiazol-3-yl]carbonimidoyl]benzene-1,3-diol
• SMILES: CC(=Nn1c(-c2ccc([N+](=O)[O-])cc2)cs/c1=N\c1ccc(C(C)C)cc1)c1ccc(O)cc1O
• InChI: InChI=1S/C26H24N4O4S/c1-16(2)18-4-8-20(9-5-18)27-26-29(28-17(3)23-13-12-22(31)14-25(23)32)24(15-35-26)19-6-10-21(11-7-19)30(33)34/h4-16,31-32H,1-3H3/b27-26-,28-17?
• InChIKey: TVAAIPIFFGOCJO-ITDMPDGGSA-N
• XLogP: 6.16
• TPSA: 113.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.57
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[C-methyl-N-[4-(4-nitrophenyl)-2-(4-propan-2-ylphenyl)imino-1,3-thiazol-3-yl]carbonimidoyl]benzene-1,3-diol (CID 135719459) is 4-[C-methyl-N-[4-(4-nitrophenyl)-2-(4-propan-2-ylphenyl)imino-1,3-thiazol-3-yl]carbonimidoyl]benzene-1,3-diol.

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

The canonical SMILES for 4-[C-methyl-N-[4-(4-nitrophenyl)-2-(4-propan-2-ylphenyl)imino-1,3-thiazol-3-yl]carbonimidoyl]benzene-1,3-diol is CC(=Nn1c(-c2ccc([N+](=O)[O-])cc2)cs/c1=N\c1ccc(C(C)C)cc1)c1ccc(O)cc1O.

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

The InChIKey is TVAAIPIFFGOCJO-ITDMPDGGSA-N. The full InChI is InChI=1S/C26H24N4O4S/c1-16(2)18-4-8-20(9-5-18)27-26-29(28-17(3)23-13-12-22(31)14-25(23)32)24(15-35-26)19-6-10-21(11-7-19)30(33)34/h4-16,31-32H,1-3H3/b27-26-,28-17?.

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

4-[C-methyl-N-[4-(4-nitrophenyl)-2-(4-propan-2-ylphenyl)imino-1,3-thiazol-3-yl]carbonimidoyl]benzene-1,3-diol has a molecular weight of 488.57 g/mol, XLogP of 6.16, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[C-methyl-N-[4-(4-nitrophenyl)-2-(4-propan-2-ylphenyl)imino-1,3-thiazol-3-yl]carbonimidoyl]benzene-1,3-diol is sourced from PubChem (CID 135719459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).