ethyl 2-bromo-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]acetate

C13H11BrClNO2S — CID 86718617

IUPACethyl 2-bromo-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]acetate
SMILESCCOC(=O)C(Br)c1nc(-c2ccc(Cl)cc2)cs1
InChIInChI=1S/C13H11BrClNO2S/c1-2-18-13(17)11(14)12-16-10(7-19-12)8-3-5-9(15)6-4-8/h3-7,11H,2H2,1H3
InChIKeyMQOBKRHITHICBA-UHFFFAOYSA-N
MW360.66 g/mol
LogP4.46
Rot. Bonds4

About ethyl 2-bromo-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]acetate

ethyl 2-bromo-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]acetate (PubChem CID 86718617) has the molecular formula C13H11BrClNO2S and a molecular weight of 360.66 g/mol. Its IUPAC name is ethyl 2-bromo-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-bromo-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]acetate
PubChem CID86718617
Molecular FormulaC13H11BrClNO2S
Molecular Weight360.66 g/mol
Exact Mass358.94
IUPAC Nameethyl 2-bromo-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]acetate
SMILESCCOC(=O)C(Br)c1nc(-c2ccc(Cl)cc2)cs1
InChIInChI=1S/C13H11BrClNO2S/c1-2-18-13(17)11(14)12-16-10(7-19-12)8-3-5-9(15)6-4-8/h3-7,11H,2H2,1H3
InChIKeyMQOBKRHITHICBA-UHFFFAOYSA-N
XLogP4.46
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.66
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-bromo-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]acetate 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

ethyl N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]carbamate
CID 3624682
ethyl 6-(4-chlorophenyl)-2-ethylpyridine-3-carboxylate
CID 116532919
ethyl 2-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-1,3-thiazol-4-yl]acetate
CID 58791720
diethyl 2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]propanedioate
CID 134066790
ethyl 2-[amino-(4-chlorophenyl)methyl]-1,3-thiazole-4-carboxylate
CID 82045361
4-(4-chlorophenyl)-2-(ethoxymethyl)-1,3-thiazole
CID 167790638
ethyl 2-[5-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-1,3,4-thiadiazol-2-yl]acetate
CID 18708667
4-(4-chlorophenyl)-1,3-thiazole-2-carboxamide
CID 10130961
2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]propanenitrile
CID 177341578
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]decanamide
CID 4302943
4-(4-chlorophenyl)-2-ethyl-1,3-thiazole
CID 2804464
3-[1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-hydroxyethoxy]-2,6-difluorobenzamide
CID 66575000

Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]acetate?
The IUPAC name of ethyl 2-bromo-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]acetate (CID 86718617) is ethyl 2-bromo-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]acetate.
What is the SMILES notation for ethyl 2-bromo-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]acetate?
The canonical SMILES for ethyl 2-bromo-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]acetate is CCOC(=O)C(Br)c1nc(-c2ccc(Cl)cc2)cs1.
What is the InChIKey of ethyl 2-bromo-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]acetate?
The InChIKey is MQOBKRHITHICBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClNO2S/c1-2-18-13(17)11(14)12-16-10(7-19-12)8-3-5-9(15)6-4-8/h3-7,11H,2H2,1H3.
What are the key properties of ethyl 2-bromo-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]acetate?
ethyl 2-bromo-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]acetate has a molecular weight of 360.66 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]acetate is sourced from PubChem (CID 86718617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).