ethyl 3-(4-fluorophenyl)-4-methyl-2-(1,1,1-trifluoro-3-methoxy-3-oxopropan-2-ylidene)-1,3-thiazole-5-carboxylate

C17H15F4NO4S — CID 565839

IUPACethyl 3-(4-fluorophenyl)-4-methyl-2-(1,1,1-trifluoro-3-methoxy-3-oxopropan-2-ylidene)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(c2ccc(F)cc2)C(=C(C(=O)OC)C(F)(F)F)S1
InChIInChI=1S/C17H15F4NO4S/c1-4-26-16(24)13-9(2)22(11-7-5-10(18)6-8-11)14(27-13)12(15(23)25-3)17(19,20)21/h5-8H,4H2,1-3H3
InChIKeyGHYKYWDPNPZJST-UHFFFAOYSA-N
MW405.37 g/mol
LogP4.12
Rot. Bonds4

About ethyl 3-(4-fluorophenyl)-4-methyl-2-(1,1,1-trifluoro-3-methoxy-3-oxopropan-2-ylidene)-1,3-thiazole-5-carboxylate

ethyl 3-(4-fluorophenyl)-4-methyl-2-(1,1,1-trifluoro-3-methoxy-3-oxopropan-2-ylidene)-1,3-thiazole-5-carboxylate (PubChem CID 565839) has the molecular formula C17H15F4NO4S and a molecular weight of 405.37 g/mol. Its IUPAC name is ethyl 3-(4-fluorophenyl)-4-methyl-2-(1,1,1-trifluoro-3-methoxy-3-oxopropan-2-ylidene)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-fluorophenyl)-4-methyl-2-(1,1,1-trifluoro-3-methoxy-3-oxopropan-2-ylidene)-1,3-thiazole-5-carboxylate
PubChem CID565839
Molecular FormulaC17H15F4NO4S
Molecular Weight405.37 g/mol
Exact Mass405.07
IUPAC Nameethyl 3-(4-fluorophenyl)-4-methyl-2-(1,1,1-trifluoro-3-methoxy-3-oxopropan-2-ylidene)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(c2ccc(F)cc2)C(=C(C(=O)OC)C(F)(F)F)S1
InChIInChI=1S/C17H15F4NO4S/c1-4-26-16(24)13-9(2)22(11-7-5-10(18)6-8-11)14(27-13)12(15(23)25-3)17(19,20)21/h5-8H,4H2,1-3H3
InChIKeyGHYKYWDPNPZJST-UHFFFAOYSA-N
XLogP4.12
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.37
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-fluorophenyl)-4-methyl-2-(1,1,1-trifluoro-3-methoxy-3-oxopropan-2-ylidene)-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 3-(4-fluorophenyl)-4-methyl-2-(1,1,1-trifluoro-3-methoxy-3-oxopropan-2-ylidene)-1,3-thiazole-5-carboxylate (CID 565839) is ethyl 3-(4-fluorophenyl)-4-methyl-2-(1,1,1-trifluoro-3-methoxy-3-oxopropan-2-ylidene)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 3-(4-fluorophenyl)-4-methyl-2-(1,1,1-trifluoro-3-methoxy-3-oxopropan-2-ylidene)-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 3-(4-fluorophenyl)-4-methyl-2-(1,1,1-trifluoro-3-methoxy-3-oxopropan-2-ylidene)-1,3-thiazole-5-carboxylate is CCOC(=O)C1=C(C)N(c2ccc(F)cc2)C(=C(C(=O)OC)C(F)(F)F)S1.
What is the InChIKey of ethyl 3-(4-fluorophenyl)-4-methyl-2-(1,1,1-trifluoro-3-methoxy-3-oxopropan-2-ylidene)-1,3-thiazole-5-carboxylate?
The InChIKey is GHYKYWDPNPZJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F4NO4S/c1-4-26-16(24)13-9(2)22(11-7-5-10(18)6-8-11)14(27-13)12(15(23)25-3)17(19,20)21/h5-8H,4H2,1-3H3.
What are the key properties of ethyl 3-(4-fluorophenyl)-4-methyl-2-(1,1,1-trifluoro-3-methoxy-3-oxopropan-2-ylidene)-1,3-thiazole-5-carboxylate?
ethyl 3-(4-fluorophenyl)-4-methyl-2-(1,1,1-trifluoro-3-methoxy-3-oxopropan-2-ylidene)-1,3-thiazole-5-carboxylate has a molecular weight of 405.37 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-fluorophenyl)-4-methyl-2-(1,1,1-trifluoro-3-methoxy-3-oxopropan-2-ylidene)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 565839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).