4-[[2-(3,4-dichlorophenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol

C20H13Cl2N3O3S2 — CID 135666184

About 4-[[2-(3,4-dichlorophenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol

4-[[2-(3,4-dichlorophenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol (PubChem CID 135666184) has the molecular formula C20H13Cl2N3O3S2 and a molecular weight of 478.38 g/mol. Its IUPAC name is 4-[[2-(3,4-dichlorophenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol.

Molecular Properties

• Compound Name: 4-[[2-(3,4-dichlorophenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol
• PubChem CID: 135666184
• Molecular Formula: C20H13Cl2N3O3S2
• Molecular Weight: 478.38 g/mol
• Exact Mass: 476.98
• IUPAC Name: 4-[[2-(3,4-dichlorophenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol
• SMILES: Oc1ccc(C=Nn2c(-c3cccs3)cs/c2=N\c2ccc(Cl)c(Cl)c2)c(O)c1O
• InChI: InChI=1S/C20H13Cl2N3O3S2/c21-13-5-4-12(8-14(13)22)24-20-25(15(10-30-20)17-2-1-7-29-17)23-9-11-3-6-16(26)19(28)18(11)27/h1-10,26-28H/b23-9?,24-20-
• InChIKey: WFXFSJMQRSFCEA-HQQGAEDPSA-N
• XLogP: 5.82
• TPSA: 90.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.38
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	3
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': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3,4-dichlorophenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol?

The IUPAC name of 4-[[2-(3,4-dichlorophenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol (CID 135666184) is 4-[[2-(3,4-dichlorophenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol.

What is the SMILES notation for 4-[[2-(3,4-dichlorophenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol?

The canonical SMILES for 4-[[2-(3,4-dichlorophenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol is Oc1ccc(C=Nn2c(-c3cccs3)cs/c2=N\c2ccc(Cl)c(Cl)c2)c(O)c1O.

What is the InChIKey of 4-[[2-(3,4-dichlorophenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol?

The InChIKey is WFXFSJMQRSFCEA-HQQGAEDPSA-N. The full InChI is InChI=1S/C20H13Cl2N3O3S2/c21-13-5-4-12(8-14(13)22)24-20-25(15(10-30-20)17-2-1-7-29-17)23-9-11-3-6-16(26)19(28)18(11)27/h1-10,26-28H/b23-9?,24-20-.

What are the key properties of 4-[[2-(3,4-dichlorophenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol?

4-[[2-(3,4-dichlorophenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol has a molecular weight of 478.38 g/mol, XLogP of 5.82, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-(3,4-dichlorophenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol is sourced from PubChem (CID 135666184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).