(5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,3-thiazol-4-one

C27H24F6N2O5S — CID 11527271

IUPAC(5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,3-thiazol-4-one
SMILESCOc1cc(/C=C2/SC(N3CCC4(CC3)OCCO4)=NC2=O)ccc1OCc1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C27H24F6N2O5S/c1-37-21-12-16(13-22-23(36)34-24(41-22)35-8-6-25(7-9-35)39-10-11-40-25)2-5-20(21)38-15-17-3-4-18(26(28,29)30)14-19(17)27(31,32)33/h2-5,12-14H,6-11,15H2,1H3/b22-13+
InChIKeyPKXGFTYEKHHOKM-LPYMAVHISA-N
MW602.55 g/mol
LogP6.12
Rot. Bonds5

About (5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,3-thiazol-4-one

(5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,3-thiazol-4-one (PubChem CID 11527271) has the molecular formula C27H24F6N2O5S and a molecular weight of 602.55 g/mol. Its IUPAC name is (5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,3-thiazol-4-one
PubChem CID11527271
Molecular FormulaC27H24F6N2O5S
Molecular Weight602.55 g/mol
Exact Mass602.13
IUPAC Name(5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,3-thiazol-4-one
SMILESCOc1cc(/C=C2/SC(N3CCC4(CC3)OCCO4)=NC2=O)ccc1OCc1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C27H24F6N2O5S/c1-37-21-12-16(13-22-23(36)34-24(41-22)35-8-6-25(7-9-35)39-10-11-40-25)2-5-20(21)38-15-17-3-4-18(26(28,29)30)14-19(17)27(31,32)33/h2-5,12-14H,6-11,15H2,1H3/b22-13+
InChIKeyPKXGFTYEKHHOKM-LPYMAVHISA-N
XLogP6.12
TPSA69.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.55
LogP ≤ 56.12
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'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,3-thiazol-4-one?
The IUPAC name of (5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,3-thiazol-4-one (CID 11527271) is (5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,3-thiazol-4-one.
What is the SMILES notation for (5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,3-thiazol-4-one?
The canonical SMILES for (5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,3-thiazol-4-one is COc1cc(/C=C2/SC(N3CCC4(CC3)OCCO4)=NC2=O)ccc1OCc1ccc(C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of (5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,3-thiazol-4-one?
The InChIKey is PKXGFTYEKHHOKM-LPYMAVHISA-N. The full InChI is InChI=1S/C27H24F6N2O5S/c1-37-21-12-16(13-22-23(36)34-24(41-22)35-8-6-25(7-9-35)39-10-11-40-25)2-5-20(21)38-15-17-3-4-18(26(28,29)30)14-19(17)27(31,32)33/h2-5,12-14H,6-11,15H2,1H3/b22-13+.
What are the key properties of (5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,3-thiazol-4-one?
(5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,3-thiazol-4-one has a molecular weight of 602.55 g/mol, XLogP of 6.12, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,3-thiazol-4-one is sourced from PubChem (CID 11527271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).