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

C18H18F3NO5S — CID 623935

IUPACethyl 3-(2-methoxyphenyl)-4-methyl-2-(1,1,1-trifluoro-3-methoxy-3-oxopropan-2-ylidene)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(c2ccccc2OC)C(=C(C(=O)OC)C(F)(F)F)S1
InChIInChI=1S/C18H18F3NO5S/c1-5-27-17(24)14-10(2)22(11-8-6-7-9-12(11)25-3)15(28-14)13(16(23)26-4)18(19,20)21/h6-9H,5H2,1-4H3
InChIKeyGCNBPDKDOYDVAD-UHFFFAOYSA-N
MW417.41 g/mol
LogP3.99
Rot. Bonds5

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

ethyl 3-(2-methoxyphenyl)-4-methyl-2-(1,1,1-trifluoro-3-methoxy-3-oxopropan-2-ylidene)-1,3-thiazole-5-carboxylate (PubChem CID 623935) has the molecular formula C18H18F3NO5S and a molecular weight of 417.41 g/mol. Its IUPAC name is ethyl 3-(2-methoxyphenyl)-4-methyl-2-(1,1,1-trifluoro-3-methoxy-3-oxopropan-2-ylidene)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-methoxyphenyl)-4-methyl-2-(1,1,1-trifluoro-3-methoxy-3-oxopropan-2-ylidene)-1,3-thiazole-5-carboxylate
PubChem CID623935
Molecular FormulaC18H18F3NO5S
Molecular Weight417.41 g/mol
Exact Mass417.09
IUPAC Nameethyl 3-(2-methoxyphenyl)-4-methyl-2-(1,1,1-trifluoro-3-methoxy-3-oxopropan-2-ylidene)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(c2ccccc2OC)C(=C(C(=O)OC)C(F)(F)F)S1
InChIInChI=1S/C18H18F3NO5S/c1-5-27-17(24)14-10(2)22(11-8-6-7-9-12(11)25-3)15(28-14)13(16(23)26-4)18(19,20)21/h6-9H,5H2,1-4H3
InChIKeyGCNBPDKDOYDVAD-UHFFFAOYSA-N
XLogP3.99
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.41
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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CID 141221444
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CID 155595266
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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-methoxyphenyl)-4-methyl-2-(1,1,1-trifluoro-3-methoxy-3-oxopropan-2-ylidene)-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 3-(2-methoxyphenyl)-4-methyl-2-(1,1,1-trifluoro-3-methoxy-3-oxopropan-2-ylidene)-1,3-thiazole-5-carboxylate (CID 623935) is ethyl 3-(2-methoxyphenyl)-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-(2-methoxyphenyl)-4-methyl-2-(1,1,1-trifluoro-3-methoxy-3-oxopropan-2-ylidene)-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 3-(2-methoxyphenyl)-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(c2ccccc2OC)C(=C(C(=O)OC)C(F)(F)F)S1.
What is the InChIKey of ethyl 3-(2-methoxyphenyl)-4-methyl-2-(1,1,1-trifluoro-3-methoxy-3-oxopropan-2-ylidene)-1,3-thiazole-5-carboxylate?
The InChIKey is GCNBPDKDOYDVAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3NO5S/c1-5-27-17(24)14-10(2)22(11-8-6-7-9-12(11)25-3)15(28-14)13(16(23)26-4)18(19,20)21/h6-9H,5H2,1-4H3.
What are the key properties of ethyl 3-(2-methoxyphenyl)-4-methyl-2-(1,1,1-trifluoro-3-methoxy-3-oxopropan-2-ylidene)-1,3-thiazole-5-carboxylate?
ethyl 3-(2-methoxyphenyl)-4-methyl-2-(1,1,1-trifluoro-3-methoxy-3-oxopropan-2-ylidene)-1,3-thiazole-5-carboxylate has a molecular weight of 417.41 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-methoxyphenyl)-4-methyl-2-(1,1,1-trifluoro-3-methoxy-3-oxopropan-2-ylidene)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 623935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).