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

C16H16F3NO3S — CID 57298877

IUPACethyl 2-propan-2-yl-4-[2-(trifluoromethyl)phenoxy]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(C(C)C)nc1Oc1ccccc1C(F)(F)F
InChIInChI=1S/C16H16F3NO3S/c1-4-22-15(21)12-13(20-14(24-12)9(2)3)23-11-8-6-5-7-10(11)16(17,18)19/h5-9H,4H2,1-3H3
InChIKeyRKRGMVIPHZNCSH-UHFFFAOYSA-N
MW359.37 g/mol
LogP5.25
Rot. Bonds5

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

ethyl 2-propan-2-yl-4-[2-(trifluoromethyl)phenoxy]-1,3-thiazole-5-carboxylate (PubChem CID 57298877) has the molecular formula C16H16F3NO3S and a molecular weight of 359.37 g/mol. Its IUPAC name is ethyl 2-propan-2-yl-4-[2-(trifluoromethyl)phenoxy]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-propan-2-yl-4-[2-(trifluoromethyl)phenoxy]-1,3-thiazole-5-carboxylate
PubChem CID57298877
Molecular FormulaC16H16F3NO3S
Molecular Weight359.37 g/mol
Exact Mass359.08
IUPAC Nameethyl 2-propan-2-yl-4-[2-(trifluoromethyl)phenoxy]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(C(C)C)nc1Oc1ccccc1C(F)(F)F
InChIInChI=1S/C16H16F3NO3S/c1-4-22-15(21)12-13(20-14(24-12)9(2)3)23-11-8-6-5-7-10(11)16(17,18)19/h5-9H,4H2,1-3H3
InChIKeyRKRGMVIPHZNCSH-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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-propan-2-yl-4-[2-(trifluoromethyl)phenoxy]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-propan-2-yl-4-[2-(trifluoromethyl)phenoxy]-1,3-thiazole-5-carboxylate (CID 57298877) is ethyl 2-propan-2-yl-4-[2-(trifluoromethyl)phenoxy]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-propan-2-yl-4-[2-(trifluoromethyl)phenoxy]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-propan-2-yl-4-[2-(trifluoromethyl)phenoxy]-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(C(C)C)nc1Oc1ccccc1C(F)(F)F.
What is the InChIKey of ethyl 2-propan-2-yl-4-[2-(trifluoromethyl)phenoxy]-1,3-thiazole-5-carboxylate?
The InChIKey is RKRGMVIPHZNCSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NO3S/c1-4-22-15(21)12-13(20-14(24-12)9(2)3)23-11-8-6-5-7-10(11)16(17,18)19/h5-9H,4H2,1-3H3.
What are the key properties of ethyl 2-propan-2-yl-4-[2-(trifluoromethyl)phenoxy]-1,3-thiazole-5-carboxylate?
ethyl 2-propan-2-yl-4-[2-(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-[2-(trifluoromethyl)phenoxy]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 57298877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).