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

C23H20F6N2O5S — CID 59804160

IUPAC(5Z)-2-[bis(2-hydroxyethyl)amino]-5-[[4-[2,4-bis(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-1,3-thiazol-4-one
SMILESCOc1cc(/C=C2\SC(N(CCO)CCO)=NC2=O)ccc1Oc1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C23H20F6N2O5S/c1-35-18-10-13(11-19-20(34)30-21(37-19)31(6-8-32)7-9-33)2-4-17(18)36-16-5-3-14(22(24,25)26)12-15(16)23(27,28)29/h2-5,10-12,32-33H,6-9H2,1H3/b19-11-
InChIKeyGSSUGDUOJLAOIJ-ODLFYWEKSA-N
MW550.48 g/mol
LogP4.78
Rot. Bonds8

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

(5Z)-2-[bis(2-hydroxyethyl)amino]-5-[[4-[2,4-bis(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-1,3-thiazol-4-one (PubChem CID 59804160) has the molecular formula C23H20F6N2O5S and a molecular weight of 550.48 g/mol. Its IUPAC name is (5Z)-2-[bis(2-hydroxyethyl)amino]-5-[[4-[2,4-bis(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-2-[bis(2-hydroxyethyl)amino]-5-[[4-[2,4-bis(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-1,3-thiazol-4-one
PubChem CID59804160
Molecular FormulaC23H20F6N2O5S
Molecular Weight550.48 g/mol
Exact Mass550.10
IUPAC Name(5Z)-2-[bis(2-hydroxyethyl)amino]-5-[[4-[2,4-bis(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-1,3-thiazol-4-one
SMILESCOc1cc(/C=C2\SC(N(CCO)CCO)=NC2=O)ccc1Oc1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C23H20F6N2O5S/c1-35-18-10-13(11-19-20(34)30-21(37-19)31(6-8-32)7-9-33)2-4-17(18)36-16-5-3-14(22(24,25)26)12-15(16)23(27,28)29/h2-5,10-12,32-33H,6-9H2,1H3/b19-11-
InChIKeyGSSUGDUOJLAOIJ-ODLFYWEKSA-N
XLogP4.78
TPSA91.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.48
LogP ≤ 54.78
H-Bond Donors ≤ 52
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 (5Z)-2-[bis(2-hydroxyethyl)amino]-5-[[4-[2,4-bis(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-1,3-thiazol-4-one?
The IUPAC name of (5Z)-2-[bis(2-hydroxyethyl)amino]-5-[[4-[2,4-bis(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-1,3-thiazol-4-one (CID 59804160) is (5Z)-2-[bis(2-hydroxyethyl)amino]-5-[[4-[2,4-bis(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-2-[bis(2-hydroxyethyl)amino]-5-[[4-[2,4-bis(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-2-[bis(2-hydroxyethyl)amino]-5-[[4-[2,4-bis(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-1,3-thiazol-4-one is COc1cc(/C=C2\SC(N(CCO)CCO)=NC2=O)ccc1Oc1ccc(C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of (5Z)-2-[bis(2-hydroxyethyl)amino]-5-[[4-[2,4-bis(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-1,3-thiazol-4-one?
The InChIKey is GSSUGDUOJLAOIJ-ODLFYWEKSA-N. The full InChI is InChI=1S/C23H20F6N2O5S/c1-35-18-10-13(11-19-20(34)30-21(37-19)31(6-8-32)7-9-33)2-4-17(18)36-16-5-3-14(22(24,25)26)12-15(16)23(27,28)29/h2-5,10-12,32-33H,6-9H2,1H3/b19-11-.
What are the key properties of (5Z)-2-[bis(2-hydroxyethyl)amino]-5-[[4-[2,4-bis(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-1,3-thiazol-4-one?
(5Z)-2-[bis(2-hydroxyethyl)amino]-5-[[4-[2,4-bis(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-1,3-thiazol-4-one has a molecular weight of 550.48 g/mol, XLogP of 4.78, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-[bis(2-hydroxyethyl)amino]-5-[[4-[2,4-bis(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 59804160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).