ethyl 2-propan-2-yl-4-[3-(trifluoromethyl)phenoxy]-1,3-thiazole-5-carboxylate

C16H16F3NO3S — CID 19991840

IUPACethyl 2-propan-2-yl-4-[3-(trifluoromethyl)phenoxy]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(C(C)C)nc1Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H16F3NO3S/c1-4-22-15(21)12-13(20-14(24-12)9(2)3)23-11-7-5-6-10(8-11)16(17,18)19/h5-9H,4H2,1-3H3
InChIKeyOBVMZJJVMHKYNC-UHFFFAOYSA-N
MW359.37 g/mol
LogP5.25
Rot. Bonds5

About ethyl 2-propan-2-yl-4-[3-(trifluoromethyl)phenoxy]-1,3-thiazole-5-carboxylate

ethyl 2-propan-2-yl-4-[3-(trifluoromethyl)phenoxy]-1,3-thiazole-5-carboxylate (PubChem CID 19991840) has the molecular formula C16H16F3NO3S and a molecular weight of 359.37 g/mol. Its IUPAC name is ethyl 2-propan-2-yl-4-[3-(trifluoromethyl)phenoxy]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-propan-2-yl-4-[3-(trifluoromethyl)phenoxy]-1,3-thiazole-5-carboxylate
PubChem CID19991840
Molecular FormulaC16H16F3NO3S
Molecular Weight359.37 g/mol
Exact Mass359.08
IUPAC Nameethyl 2-propan-2-yl-4-[3-(trifluoromethyl)phenoxy]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(C(C)C)nc1Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H16F3NO3S/c1-4-22-15(21)12-13(20-14(24-12)9(2)3)23-11-7-5-6-10(8-11)16(17,18)19/h5-9H,4H2,1-3H3
InChIKeyOBVMZJJVMHKYNC-UHFFFAOYSA-N
XLogP5.25
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.37
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-[3-(trifluoromethyl)phenoxy]benzoate
CID 133056470
ethyl 5-chloro-6-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxylate
CID 66825644
ethyl 4-[3-(trifluoromethyl)phenoxy]benzoate
CID 4268945
2-methyl-4-[3-(trifluoromethyl)phenoxy]-1,3-thiazole-5-carbonyl chloride
CID 15104281
ethyl 2-[3-(trifluoromethyl)phenoxy]benzoate
CID 133061108
ethyl 5-cyano-2-methyl-6-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxylate
CID 2786761
ethyl 1-(2-fluoroethyl)-3-[3-(trifluoromethyl)phenoxy]pyrazole-4-carboxylate
CID 139934928
ethyl 2-phenyl-4-[3-(trifluoromethyl)phenoxy]pyrimidine-5-carboxylate
CID 1474616
ethyl 3-amino-5-[3-(trifluoromethyl)phenyl]thiophene-2-carboxylate
CID 43332711
2-[2-methyl-4-[3-(trifluoromethyl)phenoxy]pyrimidin-5-yl]butanoic acid
CID 139654304
ethyl 4-[4-amino-3-(trifluoromethyl)phenoxy]-2-ethyl-1,3-thiazole-5-carboxylate
CID 15104324
ethyl 3-[3-(trifluoromethyl)phenoxy]-6,7-dihydro-5H-cyclopenta[c]pyridazine-4-carboxylate
CID 162385369

Frequently Asked Questions

What is the IUPAC name of ethyl 2-propan-2-yl-4-[3-(trifluoromethyl)phenoxy]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-propan-2-yl-4-[3-(trifluoromethyl)phenoxy]-1,3-thiazole-5-carboxylate (CID 19991840) is ethyl 2-propan-2-yl-4-[3-(trifluoromethyl)phenoxy]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-propan-2-yl-4-[3-(trifluoromethyl)phenoxy]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-propan-2-yl-4-[3-(trifluoromethyl)phenoxy]-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(C(C)C)nc1Oc1cccc(C(F)(F)F)c1.
What is the InChIKey of ethyl 2-propan-2-yl-4-[3-(trifluoromethyl)phenoxy]-1,3-thiazole-5-carboxylate?
The InChIKey is OBVMZJJVMHKYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NO3S/c1-4-22-15(21)12-13(20-14(24-12)9(2)3)23-11-7-5-6-10(8-11)16(17,18)19/h5-9H,4H2,1-3H3.
What are the key properties of ethyl 2-propan-2-yl-4-[3-(trifluoromethyl)phenoxy]-1,3-thiazole-5-carboxylate?
ethyl 2-propan-2-yl-4-[3-(trifluoromethyl)phenoxy]-1,3-thiazole-5-carboxylate has a molecular weight of 359.37 g/mol, XLogP of 5.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-propan-2-yl-4-[3-(trifluoromethyl)phenoxy]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 19991840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).