(5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one

C24H20F6N2O3S — CID 11598996

IUPAC(5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
SMILESCOc1cc(/C=C2/SC(N3CCCC3)=NC2=O)ccc1OCc1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C24H20F6N2O3S/c1-34-19-10-14(11-20-21(33)31-22(36-20)32-8-2-3-9-32)4-7-18(19)35-13-15-5-6-16(23(25,26)27)12-17(15)24(28,29)30/h4-7,10-12H,2-3,8-9,13H2,1H3/b20-11+
InChIKeyBEFHCTJNBBMGGH-RGVLZGJSSA-N
MW530.49 g/mol
LogP6.38
Rot. Bonds5

About (5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one

(5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one (PubChem CID 11598996) has the molecular formula C24H20F6N2O3S and a molecular weight of 530.49 g/mol. Its IUPAC name is (5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
PubChem CID11598996
Molecular FormulaC24H20F6N2O3S
Molecular Weight530.49 g/mol
Exact Mass530.11
IUPAC Name(5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
SMILESCOc1cc(/C=C2/SC(N3CCCC3)=NC2=O)ccc1OCc1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C24H20F6N2O3S/c1-34-19-10-14(11-20-21(33)31-22(36-20)32-8-2-3-9-32)4-7-18(19)35-13-15-5-6-16(23(25,26)27)12-17(15)24(28,29)30/h4-7,10-12H,2-3,8-9,13H2,1H3/b20-11+
InChIKeyBEFHCTJNBBMGGH-RGVLZGJSSA-N
XLogP6.38
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.49
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-pyrrolidin-1-yl-1,3-thiazol-4-one?
The IUPAC name of (5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one (CID 11598996) is (5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-pyrrolidin-1-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-pyrrolidin-1-yl-1,3-thiazol-4-one?
The canonical SMILES for (5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one is COc1cc(/C=C2/SC(N3CCCC3)=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-pyrrolidin-1-yl-1,3-thiazol-4-one?
The InChIKey is BEFHCTJNBBMGGH-RGVLZGJSSA-N. The full InChI is InChI=1S/C24H20F6N2O3S/c1-34-19-10-14(11-20-21(33)31-22(36-20)32-8-2-3-9-32)4-7-18(19)35-13-15-5-6-16(23(25,26)27)12-17(15)24(28,29)30/h4-7,10-12H,2-3,8-9,13H2,1H3/b20-11+.
What are the key properties of (5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one?
(5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one has a molecular weight of 530.49 g/mol, XLogP of 6.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 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-pyrrolidin-1-yl-1,3-thiazol-4-one is sourced from PubChem (CID 11598996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).