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

C18H13Cl2NO2S — CID 58127683

IUPACmethyl 4-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cc2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1
InChIInChI=1S/C18H13Cl2NO2S/c1-23-18(22)12-4-2-11(3-5-12)8-17-21-16(10-24-17)13-6-7-14(19)15(20)9-13/h2-7,9-10H,8H2,1H3
InChIKeyWKOQEPSDMWLLGK-UHFFFAOYSA-N
MW378.28 g/mol
LogP5.49
Rot. Bonds4

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

methyl 4-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]methyl]benzoate (PubChem CID 58127683) has the molecular formula C18H13Cl2NO2S and a molecular weight of 378.28 g/mol. Its IUPAC name is methyl 4-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]methyl]benzoate
PubChem CID58127683
Molecular FormulaC18H13Cl2NO2S
Molecular Weight378.28 g/mol
Exact Mass377.00
IUPAC Namemethyl 4-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cc2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1
InChIInChI=1S/C18H13Cl2NO2S/c1-23-18(22)12-4-2-11(3-5-12)8-17-21-16(10-24-17)13-6-7-14(19)15(20)9-13/h2-7,9-10H,8H2,1H3
InChIKeyWKOQEPSDMWLLGK-UHFFFAOYSA-N
XLogP5.49
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.28
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

methyl 4-[[4-(2,3-dichlorophenyl)-1,3-thiazol-2-yl]methyl]benzoate
CID 58127735
methyl 4-(3,4-dichlorophenyl)benzoate
CID 18526057
methyl 3-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]benzoate
CID 84565454
methyl 2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoate
CID 174727553
N-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]methyl]ethanamine;hydrochloride
CID 120558401
methyl 4-(2-amino-1,3-thiazol-4-yl)benzoate
CID 2060012
4-(3-chlorophenyl)-2-[(4-methoxyphenyl)methyl]-1,3-thiazole
CID 84567479
4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid
CID 1473794
ethyl 4-(3,4-dichlorophenyl)-1,3-thiazole-2-carboxylate
CID 46242291
4-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]methyl]benzoic acid
CID 58127504
4-(2-benzyl-1,3-thiazol-4-yl)-2,6-dichlorophenol
CID 22932379
4-(3-bromophenyl)-2-[(3,4-dichlorophenyl)methyl]-1,3-thiazole
CID 79831454

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]methyl]benzoate (CID 58127683) is methyl 4-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]methyl]benzoate is COC(=O)c1ccc(Cc2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1.
What is the InChIKey of methyl 4-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]methyl]benzoate?
The InChIKey is WKOQEPSDMWLLGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2NO2S/c1-23-18(22)12-4-2-11(3-5-12)8-17-21-16(10-24-17)13-6-7-14(19)15(20)9-13/h2-7,9-10H,8H2,1H3.
What are the key properties of methyl 4-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]methyl]benzoate?
methyl 4-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]methyl]benzoate has a molecular weight of 378.28 g/mol, XLogP of 5.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]methyl]benzoate is sourced from PubChem (CID 58127683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).