methyl 2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoate

C17H11Cl2NO2S — CID 174727553

IUPACmethyl 2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoate
SMILESCOC(=O)c1ccccc1-c1nc(-c2ccc(Cl)c(Cl)c2)cs1
InChIInChI=1S/C17H11Cl2NO2S/c1-22-17(21)12-5-3-2-4-11(12)16-20-15(9-23-16)10-6-7-13(18)14(19)8-10/h2-9H,1H3
InChIKeyPGCSSHSFCRETJG-UHFFFAOYSA-N
MW364.25 g/mol
LogP5.57
Rot. Bonds3

About methyl 2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoate

methyl 2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoate (PubChem CID 174727553) has the molecular formula C17H11Cl2NO2S and a molecular weight of 364.25 g/mol. Its IUPAC name is methyl 2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoate
PubChem CID174727553
Molecular FormulaC17H11Cl2NO2S
Molecular Weight364.25 g/mol
Exact Mass362.99
IUPAC Namemethyl 2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoate
SMILESCOC(=O)c1ccccc1-c1nc(-c2ccc(Cl)c(Cl)c2)cs1
InChIInChI=1S/C17H11Cl2NO2S/c1-22-17(21)12-5-3-2-4-11(12)16-20-15(9-23-16)10-6-7-13(18)14(19)8-10/h2-9H,1H3
InChIKeyPGCSSHSFCRETJG-UHFFFAOYSA-N
XLogP5.57
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.25
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoate 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-(4-phenyl-1,3-thiazol-2-yl)benzoate
CID 142384414
5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(2-methylphenyl)benzoic acid;methyl 2-bromo-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoate
CID 158579784
5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(2-methoxyphenyl)benzoic acid;methyl 2-bromo-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoate
CID 159478039
5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(4-fluorophenyl)benzoic acid;methyl 2-bromo-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoate
CID 161031549
[2-[2-carboxy-4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]phenyl]phenyl]-methoxyazanium
CID 144556950
methyl 2-(4-tert-butyl-1,3-thiazol-2-yl)benzoate
CID 59820228
2-(2-chloro-5-methoxyphenyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid
CID 86679847
methyl 3-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]benzoate
CID 84565454
4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid
CID 1473794
methyl 4-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]methyl]benzoate
CID 58127683
2-(3-acetylphenyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid
CID 86679858
methyl 2-bromo-5-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoate
CID 141449706

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoate?
The IUPAC name of methyl 2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoate (CID 174727553) is methyl 2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoate.
What is the SMILES notation for methyl 2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoate?
The canonical SMILES for methyl 2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoate is COC(=O)c1ccccc1-c1nc(-c2ccc(Cl)c(Cl)c2)cs1.
What is the InChIKey of methyl 2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoate?
The InChIKey is PGCSSHSFCRETJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2NO2S/c1-22-17(21)12-5-3-2-4-11(12)16-20-15(9-23-16)10-6-7-13(18)14(19)8-10/h2-9H,1H3.
What are the key properties of methyl 2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoate?
methyl 2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoate has a molecular weight of 364.25 g/mol, XLogP of 5.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoate is sourced from PubChem (CID 174727553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).