ethyl 2-(3-bromo-5-fluoroindol-1-yl)-1,3-thiazole-4-carboxylate

C14H10BrFN2O2S — CID 121457668

IUPACethyl 2-(3-bromo-5-fluoroindol-1-yl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(-n2cc(Br)c3cc(F)ccc32)n1
InChIInChI=1S/C14H10BrFN2O2S/c1-2-20-13(19)11-7-21-14(17-11)18-6-10(15)9-5-8(16)3-4-12(9)18/h3-7H,2H2,1H3
InChIKeyUDIGLRAEVGGHTC-UHFFFAOYSA-N
MW369.22 g/mol
LogP4.17
Rot. Bonds3

About ethyl 2-(3-bromo-5-fluoroindol-1-yl)-1,3-thiazole-4-carboxylate

ethyl 2-(3-bromo-5-fluoroindol-1-yl)-1,3-thiazole-4-carboxylate (PubChem CID 121457668) has the molecular formula C14H10BrFN2O2S and a molecular weight of 369.22 g/mol. Its IUPAC name is ethyl 2-(3-bromo-5-fluoroindol-1-yl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-bromo-5-fluoroindol-1-yl)-1,3-thiazole-4-carboxylate
PubChem CID121457668
Molecular FormulaC14H10BrFN2O2S
Molecular Weight369.22 g/mol
Exact Mass367.96
IUPAC Nameethyl 2-(3-bromo-5-fluoroindol-1-yl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(-n2cc(Br)c3cc(F)ccc32)n1
InChIInChI=1S/C14H10BrFN2O2S/c1-2-20-13(19)11-7-21-14(17-11)18-6-10(15)9-5-8(16)3-4-12(9)18/h3-7H,2H2,1H3
InChIKeyUDIGLRAEVGGHTC-UHFFFAOYSA-N
XLogP4.17
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.22
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Sodium 2-[3-(2-methylpropyl)-6-(trifluoromethyl)indol-1-yl]-1,3-thiazole-4-carboxylate
CID 44449089
Sodium 2-[6-bromo-3-(2-methylpropyl)indol-1-yl]-1,3-thiazole-4-carboxylate
CID 44449112
2-(3-Phenylindol-1-yl)-1,3-thiazole-4-carboxylic acid
CID 59179932
Sodium 2-[6-methyl-3-(2-methylpropyl)indol-1-yl]-1,3-thiazole-4-carboxylate
CID 44449060
Sodium 2-[6-fluoro-3-(2-methylpropyl)indol-1-yl]-1,3-thiazole-4-carboxylate
CID 44449114
Sodium 2-[3-(2-methylpropyl)indol-1-yl]-1,3-thiazole-4-carboxylate
CID 44449145
Ethyl 3-(4-bromophenyl)imidazo[2,1-b][1,3]thiazole-5-carboxylate
CID 118716430
2-[6-Bromo-3-(2-methylpropyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 24760390
2-[3-(2-Methylpropyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 24760396
2-[3-(2-Methylpropyl)-6-(trifluoromethyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 24760466
2-[6-Fluoro-3-(2-methylpropyl)-1H-indol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 24760469
Ethyl 2-[3-isobutyl-6-(trifluoromethyl)-1H-indol-1-yl]-1,3-thiazole-4-carboxylate
CID 57992247

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-bromo-5-fluoroindol-1-yl)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-(3-bromo-5-fluoroindol-1-yl)-1,3-thiazole-4-carboxylate (CID 121457668) is ethyl 2-(3-bromo-5-fluoroindol-1-yl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(3-bromo-5-fluoroindol-1-yl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-(3-bromo-5-fluoroindol-1-yl)-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(-n2cc(Br)c3cc(F)ccc32)n1.
What is the InChIKey of ethyl 2-(3-bromo-5-fluoroindol-1-yl)-1,3-thiazole-4-carboxylate?
The InChIKey is UDIGLRAEVGGHTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrFN2O2S/c1-2-20-13(19)11-7-21-14(17-11)18-6-10(15)9-5-8(16)3-4-12(9)18/h3-7H,2H2,1H3.
What are the key properties of ethyl 2-(3-bromo-5-fluoroindol-1-yl)-1,3-thiazole-4-carboxylate?
ethyl 2-(3-bromo-5-fluoroindol-1-yl)-1,3-thiazole-4-carboxylate has a molecular weight of 369.22 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-bromo-5-fluoroindol-1-yl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 121457668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).