copper;bis(1-[(Z)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-(4-phenyl-1,3-thiazol-2-yl)urea)

C36H32CuN8O6S2 — CID 135409898

About copper;bis(1-[(Z)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-(4-phenyl-1,3-thiazol-2-yl)urea)

copper;bis(1-[(Z)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-(4-phenyl-1,3-thiazol-2-yl)urea) (PubChem CID 135409898) has the molecular formula C36H32CuN8O6S2 and a molecular weight of 800.38 g/mol. Its IUPAC name is copper;bis(1-[(Z)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-(4-phenyl-1,3-thiazol-2-yl)urea).

Molecular Properties

• Compound Name: copper;bis(1-[(Z)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-(4-phenyl-1,3-thiazol-2-yl)urea)
• PubChem CID: 135409898
• Molecular Formula: C36H32CuN8O6S2
• Molecular Weight: 800.38 g/mol
• Exact Mass: 799.12
• IUPAC Name: copper;bis(1-[(Z)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-(4-phenyl-1,3-thiazol-2-yl)urea)
• SMILES: C/C(=N/NC(=O)Nc1nc(-c2ccccc2)cs1)c1ccc(O)cc1O.C/C(=N/NC(=O)Nc1nc(-c2ccccc2)cs1)c1ccc(O)cc1O.[Cu]
• InChI: InChI=1S/2C18H16N4O3S.Cu/c2*1-11(14-8-7-13(23)9-16(14)24)21-22-17(25)20-18-19-15(10-26-18)12-5-3-2-4-6-12;/h2*2-10,23-24H,1H3,(H2,19,20,22,25);/b2*21-11-
• InChIKey: OHOIGHYGDOGNKT-CNNMDHGUSA-N
• XLogP: 7.53
• TPSA: 213.68 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	800.38
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of copper;bis(1-[(Z)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-(4-phenyl-1,3-thiazol-2-yl)urea)?

The IUPAC name of copper;bis(1-[(Z)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-(4-phenyl-1,3-thiazol-2-yl)urea) (CID 135409898) is copper;bis(1-[(Z)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-(4-phenyl-1,3-thiazol-2-yl)urea).

What is the SMILES notation for copper;bis(1-[(Z)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-(4-phenyl-1,3-thiazol-2-yl)urea)?

The canonical SMILES for copper;bis(1-[(Z)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-(4-phenyl-1,3-thiazol-2-yl)urea) is C/C(=N/NC(=O)Nc1nc(-c2ccccc2)cs1)c1ccc(O)cc1O.C/C(=N/NC(=O)Nc1nc(-c2ccccc2)cs1)c1ccc(O)cc1O.[Cu].

What is the InChIKey of copper;bis(1-[(Z)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-(4-phenyl-1,3-thiazol-2-yl)urea)?

The InChIKey is OHOIGHYGDOGNKT-CNNMDHGUSA-N. The full InChI is InChI=1S/2C18H16N4O3S.Cu/c2*1-11(14-8-7-13(23)9-16(14)24)21-22-17(25)20-18-19-15(10-26-18)12-5-3-2-4-6-12;/h2*2-10,23-24H,1H3,(H2,19,20,22,25);/b2*21-11-;.

What are the key properties of copper;bis(1-[(Z)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-(4-phenyl-1,3-thiazol-2-yl)urea)?

copper;bis(1-[(Z)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-(4-phenyl-1,3-thiazol-2-yl)urea) has a molecular weight of 800.38 g/mol, XLogP of 7.53, 8 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for copper;bis(1-[(Z)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-(4-phenyl-1,3-thiazol-2-yl)urea) is sourced from PubChem (CID 135409898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).