methyl 2-bromo-5-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoate

C17H10BrCl2NO2S — CID 141449706

IUPACmethyl 2-bromo-5-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoate
SMILESCOC(=O)c1cc(-c2nc(-c3ccc(Cl)cc3Cl)cs2)ccc1Br
InChIInChI=1S/C17H10BrCl2NO2S/c1-23-17(22)12-6-9(2-5-13(12)18)16-21-15(8-24-16)11-4-3-10(19)7-14(11)20/h2-8H,1H3
InChIKeyQPGRXYVMCAHACW-UHFFFAOYSA-N
MW443.15 g/mol
LogP6.33
Rot. Bonds3

About methyl 2-bromo-5-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoate

methyl 2-bromo-5-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoate (PubChem CID 141449706) has the molecular formula C17H10BrCl2NO2S and a molecular weight of 443.15 g/mol. Its IUPAC name is methyl 2-bromo-5-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-bromo-5-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoate
PubChem CID141449706
Molecular FormulaC17H10BrCl2NO2S
Molecular Weight443.15 g/mol
Exact Mass440.90
IUPAC Namemethyl 2-bromo-5-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoate
SMILESCOC(=O)c1cc(-c2nc(-c3ccc(Cl)cc3Cl)cs2)ccc1Br
InChIInChI=1S/C17H10BrCl2NO2S/c1-23-17(22)12-6-9(2-5-13(12)18)16-21-15(8-24-16)11-4-3-10(19)7-14(11)20/h2-8H,1H3
InChIKeyQPGRXYVMCAHACW-UHFFFAOYSA-N
XLogP6.33
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.15
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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
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
4-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid
CID 1483674
amino 3-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoate
CID 143557037
methyl 2-(4-bromo-3-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 103372618
methyl 2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoate
CID 174727553
4-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboxylic acid
CID 91607211
[2-[2-carboxy-4-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]phenyl]phenyl]-methoxyazanium
CID 144556976
methyl 2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]acetate
CID 15458625
5-[4-(4-amino-2-chlorophenyl)-1,3-thiazol-2-yl]-N-cyclopropyl-2-fluorobenzamide
CID 145149558
methyl 2-[4-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]carbamoyl]-1,3-oxazol-5-yl]benzoate
CID 176589725

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-5-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoate?
The IUPAC name of methyl 2-bromo-5-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoate (CID 141449706) is methyl 2-bromo-5-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoate.
What is the SMILES notation for methyl 2-bromo-5-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoate?
The canonical SMILES for methyl 2-bromo-5-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoate is COC(=O)c1cc(-c2nc(-c3ccc(Cl)cc3Cl)cs2)ccc1Br.
What is the InChIKey of methyl 2-bromo-5-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoate?
The InChIKey is QPGRXYVMCAHACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrCl2NO2S/c1-23-17(22)12-6-9(2-5-13(12)18)16-21-15(8-24-16)11-4-3-10(19)7-14(11)20/h2-8H,1H3.
What are the key properties of methyl 2-bromo-5-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoate?
methyl 2-bromo-5-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoate has a molecular weight of 443.15 g/mol, XLogP of 6.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-5-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoate is sourced from PubChem (CID 141449706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).