ethyl 2-(5-bromothiophen-2-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate

C11H7BrF3NO2S2 — CID 66647330

IUPACethyl 2-(5-bromothiophen-2-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(-c2ccc(Br)s2)nc1C(F)(F)F
InChIInChI=1S/C11H7BrF3NO2S2/c1-2-18-10(17)7-8(11(13,14)15)16-9(20-7)5-3-4-6(12)19-5/h3-4H,2H2,1H3
InChIKeyDCHFIVSLEDKJEM-UHFFFAOYSA-N
MW386.21 g/mol
LogP4.83
Rot. Bonds3

About ethyl 2-(5-bromothiophen-2-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate

ethyl 2-(5-bromothiophen-2-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate (PubChem CID 66647330) has the molecular formula C11H7BrF3NO2S2 and a molecular weight of 386.21 g/mol. Its IUPAC name is ethyl 2-(5-bromothiophen-2-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(5-bromothiophen-2-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
PubChem CID66647330
Molecular FormulaC11H7BrF3NO2S2
Molecular Weight386.21 g/mol
Exact Mass384.91
IUPAC Nameethyl 2-(5-bromothiophen-2-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(-c2ccc(Br)s2)nc1C(F)(F)F
InChIInChI=1S/C11H7BrF3NO2S2/c1-2-18-10(17)7-8(11(13,14)15)16-9(20-7)5-3-4-6(12)19-5/h3-4H,2H2,1H3
InChIKeyDCHFIVSLEDKJEM-UHFFFAOYSA-N
XLogP4.83
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.21
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-bromothiophen-2-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-(5-bromothiophen-2-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate (CID 66647330) is ethyl 2-(5-bromothiophen-2-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(5-bromothiophen-2-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-(5-bromothiophen-2-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(-c2ccc(Br)s2)nc1C(F)(F)F.
What is the InChIKey of ethyl 2-(5-bromothiophen-2-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The InChIKey is DCHFIVSLEDKJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrF3NO2S2/c1-2-18-10(17)7-8(11(13,14)15)16-9(20-7)5-3-4-6(12)19-5/h3-4H,2H2,1H3.
What are the key properties of ethyl 2-(5-bromothiophen-2-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
ethyl 2-(5-bromothiophen-2-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate has a molecular weight of 386.21 g/mol, XLogP of 4.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-bromothiophen-2-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 66647330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).