methyl 2-(4-bromo-3-chlorophenyl)-1,3-thiazole-4-carboxylate

C11H7BrClNO2S — CID 103372618

IUPACmethyl 2-(4-bromo-3-chlorophenyl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(-c2ccc(Br)c(Cl)c2)n1
InChIInChI=1S/C11H7BrClNO2S/c1-16-11(15)9-5-17-10(14-9)6-2-3-7(12)8(13)4-6/h2-5H,1H3
InChIKeyCCESPTVCLNGRIW-UHFFFAOYSA-N
MW332.61 g/mol
LogP4.01
Rot. Bonds2

About methyl 2-(4-bromo-3-chlorophenyl)-1,3-thiazole-4-carboxylate

methyl 2-(4-bromo-3-chlorophenyl)-1,3-thiazole-4-carboxylate (PubChem CID 103372618) has the molecular formula C11H7BrClNO2S and a molecular weight of 332.61 g/mol. Its IUPAC name is methyl 2-(4-bromo-3-chlorophenyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-bromo-3-chlorophenyl)-1,3-thiazole-4-carboxylate
PubChem CID103372618
Molecular FormulaC11H7BrClNO2S
Molecular Weight332.61 g/mol
Exact Mass330.91
IUPAC Namemethyl 2-(4-bromo-3-chlorophenyl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(-c2ccc(Br)c(Cl)c2)n1
InChIInChI=1S/C11H7BrClNO2S/c1-16-11(15)9-5-17-10(14-9)6-2-3-7(12)8(13)4-6/h2-5H,1H3
InChIKeyCCESPTVCLNGRIW-UHFFFAOYSA-N
XLogP4.01
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.61
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(4-bromo-3-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 114077100
methyl 2-(6-bromo-3-pyridinyl)-1,3-thiazole-4-carboxylate
CID 169498453
ethyl 2-(3-bromo-4-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 115565697
methyl 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 67325329
methyl 2-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)-1,3-thiazole-4-carboxylate
CID 163359620
methyl 2-bromo-5-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoate
CID 141449706
methyl 2-(6-chloropyridazin-3-yl)-1,3-thiazole-4-carboxylate
CID 169498441
methyl 3-amino-5-(4-bromo-3-chlorophenyl)thiophene-2-carboxylate
CID 81294950
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
methyl 2-(3-propoxyphenyl)-1,3-thiazole-4-carboxylate
CID 113306348
methyl 2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole-4-carboxylate
CID 166448386
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-bromo-3-chlorophenyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-(4-bromo-3-chlorophenyl)-1,3-thiazole-4-carboxylate (CID 103372618) is methyl 2-(4-bromo-3-chlorophenyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-(4-bromo-3-chlorophenyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-(4-bromo-3-chlorophenyl)-1,3-thiazole-4-carboxylate is COC(=O)c1csc(-c2ccc(Br)c(Cl)c2)n1.
What is the InChIKey of methyl 2-(4-bromo-3-chlorophenyl)-1,3-thiazole-4-carboxylate?
The InChIKey is CCESPTVCLNGRIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrClNO2S/c1-16-11(15)9-5-17-10(14-9)6-2-3-7(12)8(13)4-6/h2-5H,1H3.
What are the key properties of methyl 2-(4-bromo-3-chlorophenyl)-1,3-thiazole-4-carboxylate?
methyl 2-(4-bromo-3-chlorophenyl)-1,3-thiazole-4-carboxylate has a molecular weight of 332.61 g/mol, XLogP of 4.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-bromo-3-chlorophenyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 103372618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).