ethyl 2-phenyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate;2-methyl-1,3-dioxolane

C17H18F3NO4S — CID 90795014

IUPACethyl 2-phenyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate;2-methyl-1,3-dioxolane
SMILESCC1OCCO1.CCOC(=O)c1sc(-c2ccccc2)nc1C(F)(F)F
InChIInChI=1S/C13H10F3NO2S.C4H8O2/c1-2-19-12(18)9-10(13(14,15)16)17-11(20-9)8-6-4-3-5-7-8;1-4-5-2-3-6-4/h3-7H,2H2,1H3;4H,2-3H2,1H3
InChIKeyCHGPAKFMQCEMHO-UHFFFAOYSA-N
MW389.40 g/mol
LogP4.38
Rot. Bonds3

About ethyl 2-phenyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate;2-methyl-1,3-dioxolane

ethyl 2-phenyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate;2-methyl-1,3-dioxolane (PubChem CID 90795014) has the molecular formula C17H18F3NO4S and a molecular weight of 389.40 g/mol. Its IUPAC name is ethyl 2-phenyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate;2-methyl-1,3-dioxolane.

Molecular Properties

Compound Nameethyl 2-phenyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate;2-methyl-1,3-dioxolane
PubChem CID90795014
Molecular FormulaC17H18F3NO4S
Molecular Weight389.40 g/mol
Exact Mass389.09
IUPAC Nameethyl 2-phenyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate;2-methyl-1,3-dioxolane
SMILESCC1OCCO1.CCOC(=O)c1sc(-c2ccccc2)nc1C(F)(F)F
InChIInChI=1S/C13H10F3NO2S.C4H8O2/c1-2-19-12(18)9-10(13(14,15)16)17-11(20-9)8-6-4-3-5-7-8;1-4-5-2-3-6-4/h3-7H,2H2,1H3;4H,2-3H2,1H3
InChIKeyCHGPAKFMQCEMHO-UHFFFAOYSA-N
XLogP4.38
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.40
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-phenyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate;2-methyl-1,3-dioxolane?
The IUPAC name of ethyl 2-phenyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate;2-methyl-1,3-dioxolane (CID 90795014) is ethyl 2-phenyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate;2-methyl-1,3-dioxolane.
What is the SMILES notation for ethyl 2-phenyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate;2-methyl-1,3-dioxolane?
The canonical SMILES for ethyl 2-phenyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate;2-methyl-1,3-dioxolane is CC1OCCO1.CCOC(=O)c1sc(-c2ccccc2)nc1C(F)(F)F.
What is the InChIKey of ethyl 2-phenyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate;2-methyl-1,3-dioxolane?
The InChIKey is CHGPAKFMQCEMHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO2S.C4H8O2/c1-2-19-12(18)9-10(13(14,15)16)17-11(20-9)8-6-4-3-5-7-8;1-4-5-2-3-6-4/h3-7H,2H2,1H3;4H,2-3H2,1H3.
What are the key properties of ethyl 2-phenyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate;2-methyl-1,3-dioxolane?
ethyl 2-phenyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate;2-methyl-1,3-dioxolane has a molecular weight of 389.40 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-phenyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate;2-methyl-1,3-dioxolane is sourced from PubChem (CID 90795014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).