ethyl 5-bromo-4-(3-chloro-4-fluorophenyl)-1,3-thiazole-2-carboxylate

C12H8BrClFNO2S — CID 70801639

IUPACethyl 5-bromo-4-(3-chloro-4-fluorophenyl)-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc(F)c(Cl)c2)c(Br)s1
InChIInChI=1S/C12H8BrClFNO2S/c1-2-18-12(17)11-16-9(10(13)19-11)6-3-4-8(15)7(14)5-6/h3-5H,2H2,1H3
InChIKeyOWEPACNSJWOAEE-UHFFFAOYSA-N
MW364.62 g/mol
LogP4.54
Rot. Bonds3

About ethyl 5-bromo-4-(3-chloro-4-fluorophenyl)-1,3-thiazole-2-carboxylate

ethyl 5-bromo-4-(3-chloro-4-fluorophenyl)-1,3-thiazole-2-carboxylate (PubChem CID 70801639) has the molecular formula C12H8BrClFNO2S and a molecular weight of 364.62 g/mol. Its IUPAC name is ethyl 5-bromo-4-(3-chloro-4-fluorophenyl)-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-4-(3-chloro-4-fluorophenyl)-1,3-thiazole-2-carboxylate
PubChem CID70801639
Molecular FormulaC12H8BrClFNO2S
Molecular Weight364.62 g/mol
Exact Mass362.91
IUPAC Nameethyl 5-bromo-4-(3-chloro-4-fluorophenyl)-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc(F)c(Cl)c2)c(Br)s1
InChIInChI=1S/C12H8BrClFNO2S/c1-2-18-12(17)11-16-9(10(13)19-11)6-3-4-8(15)7(14)5-6/h3-5H,2H2,1H3
InChIKeyOWEPACNSJWOAEE-UHFFFAOYSA-N
XLogP4.54
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.62
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 4-(2-fluorophenyl)-2-thiazolecarboxylate
CID 61385422
Ethyl 4-(2-chloro-6-fluorophenyl)-1,3-thiazole-2-carboxylate
CID 129354051
Ethyl 4-(2-chlorophenyl)-1,3-thiazole-2-carboxylate
CID 53428801
Ethyl 4-(2,5-dichlorophenyl)-1,3-thiazole-2-carboxylate
CID 61385436
Ethyl 4-(2,4-dichlorophenyl)-1,3-thiazole-2-carboxylate
CID 61385456
2-Ethoxycarbonyl-4-(4-fluorophenyl)-5-(2-chloroethyl)thiazole
CID 15481051
Ethyl 5-(2-bromoethyl)-4-(4-fluorophenyl)-1,3-thiazole-2-carboxylate
CID 22115874
Ethyl 4-(4-fluorophenyl)-2-thiazolecarboxylate
CID 24730327
Ethyl 4-(3-chloro-4-fluorophenyl)-1,3-thiazole-2-carboxylate
CID 61385370
[5-Bromo-4-(3-chloro-4-fluorophenyl)-1,3-thiazol-2-yl] ethyl carbonate
CID 70312302
[5-Bromo-4-(3-chloro-4-fluorophenyl)-1,3-thiazol-2-yl] hydrogen carbonate
CID 70317007
Ethyl 5-bromo-4-(3-cyano-4-fluorophenyl)-1,3-thiazole-2-carboxylate
CID 70801513

Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-4-(3-chloro-4-fluorophenyl)-1,3-thiazole-2-carboxylate?
The IUPAC name of ethyl 5-bromo-4-(3-chloro-4-fluorophenyl)-1,3-thiazole-2-carboxylate (CID 70801639) is ethyl 5-bromo-4-(3-chloro-4-fluorophenyl)-1,3-thiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-bromo-4-(3-chloro-4-fluorophenyl)-1,3-thiazole-2-carboxylate?
The canonical SMILES for ethyl 5-bromo-4-(3-chloro-4-fluorophenyl)-1,3-thiazole-2-carboxylate is CCOC(=O)c1nc(-c2ccc(F)c(Cl)c2)c(Br)s1.
What is the InChIKey of ethyl 5-bromo-4-(3-chloro-4-fluorophenyl)-1,3-thiazole-2-carboxylate?
The InChIKey is OWEPACNSJWOAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrClFNO2S/c1-2-18-12(17)11-16-9(10(13)19-11)6-3-4-8(15)7(14)5-6/h3-5H,2H2,1H3.
What are the key properties of ethyl 5-bromo-4-(3-chloro-4-fluorophenyl)-1,3-thiazole-2-carboxylate?
ethyl 5-bromo-4-(3-chloro-4-fluorophenyl)-1,3-thiazole-2-carboxylate has a molecular weight of 364.62 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-4-(3-chloro-4-fluorophenyl)-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 70801639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).