ethyl 4-[4-(2-ethyl-4-methyl-1,3-thiazol-5-yl)-2,3,5,6-tetrafluorophenyl]benzoate

C21H17F4NO2S — CID 71663559

IUPACethyl 4-[4-(2-ethyl-4-methyl-1,3-thiazol-5-yl)-2,3,5,6-tetrafluorophenyl]benzoate
SMILESCCOC(=O)c1ccc(-c2c(F)c(F)c(-c3sc(CC)nc3C)c(F)c2F)cc1
InChIInChI=1S/C21H17F4NO2S/c1-4-13-26-10(3)20(29-13)15-18(24)16(22)14(17(23)19(15)25)11-6-8-12(9-7-11)21(27)28-5-2/h6-9H,4-5H2,1-3H3
InChIKeyISTSOCCNYDPIBE-UHFFFAOYSA-N
MW423.43 g/mol
LogP6.08
Rot. Bonds5

About ethyl 4-[4-(2-ethyl-4-methyl-1,3-thiazol-5-yl)-2,3,5,6-tetrafluorophenyl]benzoate

ethyl 4-[4-(2-ethyl-4-methyl-1,3-thiazol-5-yl)-2,3,5,6-tetrafluorophenyl]benzoate (PubChem CID 71663559) has the molecular formula C21H17F4NO2S and a molecular weight of 423.43 g/mol. Its IUPAC name is ethyl 4-[4-(2-ethyl-4-methyl-1,3-thiazol-5-yl)-2,3,5,6-tetrafluorophenyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-(2-ethyl-4-methyl-1,3-thiazol-5-yl)-2,3,5,6-tetrafluorophenyl]benzoate
PubChem CID71663559
Molecular FormulaC21H17F4NO2S
Molecular Weight423.43 g/mol
Exact Mass423.09
IUPAC Nameethyl 4-[4-(2-ethyl-4-methyl-1,3-thiazol-5-yl)-2,3,5,6-tetrafluorophenyl]benzoate
SMILESCCOC(=O)c1ccc(-c2c(F)c(F)c(-c3sc(CC)nc3C)c(F)c2F)cc1
InChIInChI=1S/C21H17F4NO2S/c1-4-13-26-10(3)20(29-13)15-18(24)16(22)14(17(23)19(15)25)11-6-8-12(9-7-11)21(27)28-5-2/h6-9H,4-5H2,1-3H3
InChIKeyISTSOCCNYDPIBE-UHFFFAOYSA-N
XLogP6.08
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.43
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(2-ethyl-4-methyl-1,3-thiazol-5-yl)-2,3,5,6-tetrafluorophenyl]benzoate?
The IUPAC name of ethyl 4-[4-(2-ethyl-4-methyl-1,3-thiazol-5-yl)-2,3,5,6-tetrafluorophenyl]benzoate (CID 71663559) is ethyl 4-[4-(2-ethyl-4-methyl-1,3-thiazol-5-yl)-2,3,5,6-tetrafluorophenyl]benzoate.
What is the SMILES notation for ethyl 4-[4-(2-ethyl-4-methyl-1,3-thiazol-5-yl)-2,3,5,6-tetrafluorophenyl]benzoate?
The canonical SMILES for ethyl 4-[4-(2-ethyl-4-methyl-1,3-thiazol-5-yl)-2,3,5,6-tetrafluorophenyl]benzoate is CCOC(=O)c1ccc(-c2c(F)c(F)c(-c3sc(CC)nc3C)c(F)c2F)cc1.
What is the InChIKey of ethyl 4-[4-(2-ethyl-4-methyl-1,3-thiazol-5-yl)-2,3,5,6-tetrafluorophenyl]benzoate?
The InChIKey is ISTSOCCNYDPIBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F4NO2S/c1-4-13-26-10(3)20(29-13)15-18(24)16(22)14(17(23)19(15)25)11-6-8-12(9-7-11)21(27)28-5-2/h6-9H,4-5H2,1-3H3.
What are the key properties of ethyl 4-[4-(2-ethyl-4-methyl-1,3-thiazol-5-yl)-2,3,5,6-tetrafluorophenyl]benzoate?
ethyl 4-[4-(2-ethyl-4-methyl-1,3-thiazol-5-yl)-2,3,5,6-tetrafluorophenyl]benzoate has a molecular weight of 423.43 g/mol, XLogP of 6.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(2-ethyl-4-methyl-1,3-thiazol-5-yl)-2,3,5,6-tetrafluorophenyl]benzoate is sourced from PubChem (CID 71663559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).