ethyl 4-[(5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazine-1-carboxylate

C27H25F6N3O5S — CID 11599770

IUPACethyl 4-[(5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C2=NC(=O)/C(=C\c3ccc(OCc4ccc(C(F)(F)F)cc4C(F)(F)F)c(OC)c3)S2)CC1
InChIInChI=1S/C27H25F6N3O5S/c1-3-40-25(38)36-10-8-35(9-11-36)24-34-23(37)22(42-24)13-16-4-7-20(21(12-16)39-2)41-15-17-5-6-18(26(28,29)30)14-19(17)27(31,32)33/h4-7,12-14H,3,8-11,15H2,1-2H3/b22-13+
InChIKeyYFFJRZROTQRAMW-LPYMAVHISA-N
MW617.57 g/mol
LogP6.06
Rot. Bonds6

About ethyl 4-[(5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazine-1-carboxylate

ethyl 4-[(5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazine-1-carboxylate (PubChem CID 11599770) has the molecular formula C27H25F6N3O5S and a molecular weight of 617.57 g/mol. Its IUPAC name is ethyl 4-[(5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazine-1-carboxylate
PubChem CID11599770
Molecular FormulaC27H25F6N3O5S
Molecular Weight617.57 g/mol
Exact Mass617.14
IUPAC Nameethyl 4-[(5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C2=NC(=O)/C(=C\c3ccc(OCc4ccc(C(F)(F)F)cc4C(F)(F)F)c(OC)c3)S2)CC1
InChIInChI=1S/C27H25F6N3O5S/c1-3-40-25(38)36-10-8-35(9-11-36)24-34-23(37)22(42-24)13-16-4-7-20(21(12-16)39-2)41-15-17-5-6-18(26(28,29)30)14-19(17)27(31,32)33/h4-7,12-14H,3,8-11,15H2,1-2H3/b22-13+
InChIKeyYFFJRZROTQRAMW-LPYMAVHISA-N
XLogP6.06
TPSA80.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.57
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 4-[(5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazine-1-carboxylate (CID 11599770) is ethyl 4-[(5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C2=NC(=O)/C(=C\c3ccc(OCc4ccc(C(F)(F)F)cc4C(F)(F)F)c(OC)c3)S2)CC1.
What is the InChIKey of ethyl 4-[(5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazine-1-carboxylate?
The InChIKey is YFFJRZROTQRAMW-LPYMAVHISA-N. The full InChI is InChI=1S/C27H25F6N3O5S/c1-3-40-25(38)36-10-8-35(9-11-36)24-34-23(37)22(42-24)13-16-4-7-20(21(12-16)39-2)41-15-17-5-6-18(26(28,29)30)14-19(17)27(31,32)33/h4-7,12-14H,3,8-11,15H2,1-2H3/b22-13+.
What are the key properties of ethyl 4-[(5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazine-1-carboxylate?
ethyl 4-[(5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazine-1-carboxylate has a molecular weight of 617.57 g/mol, XLogP of 6.06, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 11599770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).