(5Z)-5-[[4-[2,4-bis(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-2-(3-hydroxypiperidin-1-yl)-1,3-thiazol-4-one

C24H20F6N2O4S — CID 25016831

IUPAC(5Z)-5-[[4-[2,4-bis(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-2-(3-hydroxypiperidin-1-yl)-1,3-thiazol-4-one
SMILESCOc1cc(/C=C2\SC(N3CCCC(O)C3)=NC2=O)ccc1Oc1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C24H20F6N2O4S/c1-35-19-9-13(10-20-21(34)31-22(37-20)32-8-2-3-15(33)12-32)4-6-18(19)36-17-7-5-14(23(25,26)27)11-16(17)24(28,29)30/h4-7,9-11,15,33H,2-3,8,12H2,1H3/b20-10-
InChIKeyUWYUHJIECTYDDL-JMIUGGIZSA-N
MW546.49 g/mol
LogP5.95
Rot. Bonds4

About (5Z)-5-[[4-[2,4-bis(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-2-(3-hydroxypiperidin-1-yl)-1,3-thiazol-4-one

(5Z)-5-[[4-[2,4-bis(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-2-(3-hydroxypiperidin-1-yl)-1,3-thiazol-4-one (PubChem CID 25016831) has the molecular formula C24H20F6N2O4S and a molecular weight of 546.49 g/mol. Its IUPAC name is (5Z)-5-[[4-[2,4-bis(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-2-(3-hydroxypiperidin-1-yl)-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-5-[[4-[2,4-bis(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-2-(3-hydroxypiperidin-1-yl)-1,3-thiazol-4-one
PubChem CID25016831
Molecular FormulaC24H20F6N2O4S
Molecular Weight546.49 g/mol
Exact Mass546.10
IUPAC Name(5Z)-5-[[4-[2,4-bis(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-2-(3-hydroxypiperidin-1-yl)-1,3-thiazol-4-one
SMILESCOc1cc(/C=C2\SC(N3CCCC(O)C3)=NC2=O)ccc1Oc1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C24H20F6N2O4S/c1-35-19-9-13(10-20-21(34)31-22(37-20)32-8-2-3-15(33)12-32)4-6-18(19)36-17-7-5-14(23(25,26)27)11-16(17)24(28,29)30/h4-7,9-11,15,33H,2-3,8,12H2,1H3/b20-10-
InChIKeyUWYUHJIECTYDDL-JMIUGGIZSA-N
XLogP5.95
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.49
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (5Z)-5-[[4-[2,4-bis(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-2-(3-hydroxypiperidin-1-yl)-1,3-thiazol-4-one?
The IUPAC name of (5Z)-5-[[4-[2,4-bis(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-2-(3-hydroxypiperidin-1-yl)-1,3-thiazol-4-one (CID 25016831) is (5Z)-5-[[4-[2,4-bis(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-2-(3-hydroxypiperidin-1-yl)-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-5-[[4-[2,4-bis(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-2-(3-hydroxypiperidin-1-yl)-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-5-[[4-[2,4-bis(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-2-(3-hydroxypiperidin-1-yl)-1,3-thiazol-4-one is COc1cc(/C=C2\SC(N3CCCC(O)C3)=NC2=O)ccc1Oc1ccc(C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of (5Z)-5-[[4-[2,4-bis(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-2-(3-hydroxypiperidin-1-yl)-1,3-thiazol-4-one?
The InChIKey is UWYUHJIECTYDDL-JMIUGGIZSA-N. The full InChI is InChI=1S/C24H20F6N2O4S/c1-35-19-9-13(10-20-21(34)31-22(37-20)32-8-2-3-15(33)12-32)4-6-18(19)36-17-7-5-14(23(25,26)27)11-16(17)24(28,29)30/h4-7,9-11,15,33H,2-3,8,12H2,1H3/b20-10-.
What are the key properties of (5Z)-5-[[4-[2,4-bis(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-2-(3-hydroxypiperidin-1-yl)-1,3-thiazol-4-one?
(5Z)-5-[[4-[2,4-bis(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-2-(3-hydroxypiperidin-1-yl)-1,3-thiazol-4-one has a molecular weight of 546.49 g/mol, XLogP of 5.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-[2,4-bis(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-2-(3-hydroxypiperidin-1-yl)-1,3-thiazol-4-one is sourced from PubChem (CID 25016831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).