[5-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-2-hydroxyphenyl] formate

C20H18Cl2N2O3S — CID 166023428

About [5-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-2-hydroxyphenyl] formate

[5-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-2-hydroxyphenyl] formate (PubChem CID 166023428) has the molecular formula C20H18Cl2N2O3S and a molecular weight of 437.35 g/mol. Its IUPAC name is [5-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-2-hydroxyphenyl] formate.

Molecular Properties

• Compound Name: [5-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-2-hydroxyphenyl] formate
• PubChem CID: 166023428
• Molecular Formula: C20H18Cl2N2O3S
• Molecular Weight: 437.35 g/mol
• Exact Mass: 436.04
• IUPAC Name: [5-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-2-hydroxyphenyl] formate
• SMILES: CC(C)Cc1sc(Nc2ccc(O)c(OC=O)c2)nc1-c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C20H18Cl2N2O3S/c1-11(2)7-18-19(12-3-5-14(21)15(22)8-12)24-20(28-18)23-13-4-6-16(26)17(9-13)27-10-25/h3-6,8-11,26H,7H2,1-2H3,(H,23,24)
• InChIKey: WDCVZSMMOBGEPM-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 71.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.35
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-2-hydroxyphenyl] formate?

The IUPAC name of [5-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-2-hydroxyphenyl] formate (CID 166023428) is [5-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-2-hydroxyphenyl] formate.

What is the SMILES notation for [5-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-2-hydroxyphenyl] formate?

The canonical SMILES for [5-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-2-hydroxyphenyl] formate is CC(C)Cc1sc(Nc2ccc(O)c(OC=O)c2)nc1-c1ccc(Cl)c(Cl)c1.

What is the InChIKey of [5-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-2-hydroxyphenyl] formate?

The InChIKey is WDCVZSMMOBGEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N2O3S/c1-11(2)7-18-19(12-3-5-14(21)15(22)8-12)24-20(28-18)23-13-4-6-16(26)17(9-13)27-10-25/h3-6,8-11,26H,7H2,1-2H3,(H,23,24).

What are the key properties of [5-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-2-hydroxyphenyl] formate?

[5-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-2-hydroxyphenyl] formate has a molecular weight of 437.35 g/mol, XLogP of 6.30, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-2-hydroxyphenyl] formate is sourced from PubChem (CID 166023428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).