(3,5-dichlorophenyl) 2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxylate

C17H9Cl4NO2S — CID 2743933

IUPAC(3,5-dichlorophenyl) 2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxylate
SMILESO=C(Oc1cc(Cl)cc(Cl)c1)c1csc(Cc2c(Cl)cccc2Cl)n1
InChIInChI=1S/C17H9Cl4NO2S/c18-9-4-10(19)6-11(5-9)24-17(23)15-8-25-16(22-15)7-12-13(20)2-1-3-14(12)21/h1-6,8H,7H2
InChIKeyMFIKIJZHMSOPKG-UHFFFAOYSA-N
MW433.14 g/mol
LogP6.57
Rot. Bonds4

About (3,5-dichlorophenyl) 2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxylate

(3,5-dichlorophenyl) 2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxylate (PubChem CID 2743933) has the molecular formula C17H9Cl4NO2S and a molecular weight of 433.14 g/mol. Its IUPAC name is (3,5-dichlorophenyl) 2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name(3,5-dichlorophenyl) 2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxylate
PubChem CID2743933
Molecular FormulaC17H9Cl4NO2S
Molecular Weight433.14 g/mol
Exact Mass430.91
IUPAC Name(3,5-dichlorophenyl) 2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxylate
SMILESO=C(Oc1cc(Cl)cc(Cl)c1)c1csc(Cc2c(Cl)cccc2Cl)n1
InChIInChI=1S/C17H9Cl4NO2S/c18-9-4-10(19)6-11(5-9)24-17(23)15-8-25-16(22-15)7-12-13(20)2-1-3-14(12)21/h1-6,8H,7H2
InChIKeyMFIKIJZHMSOPKG-UHFFFAOYSA-N
XLogP6.57
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.14
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (3,5-dichlorophenyl) 2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxylate
CID 113306457
[(2,6-dichlorophenyl)methylideneamino] 2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxylate
CID 2815869
N-benzyl-N-[(3-chlorophenyl)methyl]-2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxamide
CID 59768212
2-[(2,6-dichlorophenyl)methyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 59768274
methyl 3-[2-[(2,6-dichlorophenyl)methyl]-1,3-thiazol-4-yl]propanoate
CID 107039673
N-(4-butan-2-ylphenyl)-2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxamide
CID 58958489
(3,5-dichlorophenyl) 6-(trifluoromethyl)pyridine-2-carboxylate
CID 2746361
1-[2-[(3-chlorophenoxy)methyl]-1,3-thiazol-4-yl]ethanone
CID 82304946
1-(3-chloro-4-fluorophenyl)-3-[2-[(2,6-dichlorophenyl)methyl]-1,3-thiazol-4-yl]urea
CID 2743889
N-benzyl-2-[(2,6-dichlorophenyl)methyl]-N-[[3-(methylsulfamoyl)phenyl]methyl]-1,3-thiazole-4-carboxamide
CID 59768238
(4-chlorophenyl) 2-(2,1,3-benzoxadiazol-5-yloxymethyl)-1,3-thiazole-4-carboxylate
CID 2821822
(4-methoxyphenyl) 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 134052740

Frequently Asked Questions

What is the IUPAC name of (3,5-dichlorophenyl) 2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of (3,5-dichlorophenyl) 2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxylate (CID 2743933) is (3,5-dichlorophenyl) 2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for (3,5-dichlorophenyl) 2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for (3,5-dichlorophenyl) 2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxylate is O=C(Oc1cc(Cl)cc(Cl)c1)c1csc(Cc2c(Cl)cccc2Cl)n1.
What is the InChIKey of (3,5-dichlorophenyl) 2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is MFIKIJZHMSOPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9Cl4NO2S/c18-9-4-10(19)6-11(5-9)24-17(23)15-8-25-16(22-15)7-12-13(20)2-1-3-14(12)21/h1-6,8H,7H2.
What are the key properties of (3,5-dichlorophenyl) 2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxylate?
(3,5-dichlorophenyl) 2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 433.14 g/mol, XLogP of 6.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dichlorophenyl) 2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 2743933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).