(5Z)-2-[3-(2,5-dimethoxyphenyl)-3-oxopropyl]-5-[[4-(trifluoromethyl)phenyl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

C23H18F3N3O4S — CID 177166012

IUPAC(5Z)-2-[3-(2,5-dimethoxyphenyl)-3-oxopropyl]-5-[[4-(trifluoromethyl)phenyl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCOc1ccc(OC)c(C(=O)CCc2nc3s/c(=C\c4ccc(C(F)(F)F)cc4)c(=O)n3n2)c1
InChIInChI=1S/C23H18F3N3O4S/c1-32-15-7-9-18(33-2)16(12-15)17(30)8-10-20-27-22-29(28-20)21(31)19(34-22)11-13-3-5-14(6-4-13)23(24,25)26/h3-7,9,11-12H,8,10H2,1-2H3/b19-11-
InChIKeyYWRQUBKMXRTVHF-ODLFYWEKSA-N
MW489.48 g/mol
LogP3.55
Rot. Bonds7

About (5Z)-2-[3-(2,5-dimethoxyphenyl)-3-oxopropyl]-5-[[4-(trifluoromethyl)phenyl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

(5Z)-2-[3-(2,5-dimethoxyphenyl)-3-oxopropyl]-5-[[4-(trifluoromethyl)phenyl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 177166012) has the molecular formula C23H18F3N3O4S and a molecular weight of 489.48 g/mol. Its IUPAC name is (5Z)-2-[3-(2,5-dimethoxyphenyl)-3-oxopropyl]-5-[[4-(trifluoromethyl)phenyl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

Compound Name(5Z)-2-[3-(2,5-dimethoxyphenyl)-3-oxopropyl]-5-[[4-(trifluoromethyl)phenyl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
PubChem CID177166012
Molecular FormulaC23H18F3N3O4S
Molecular Weight489.48 g/mol
Exact Mass489.10
IUPAC Name(5Z)-2-[3-(2,5-dimethoxyphenyl)-3-oxopropyl]-5-[[4-(trifluoromethyl)phenyl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCOc1ccc(OC)c(C(=O)CCc2nc3s/c(=C\c4ccc(C(F)(F)F)cc4)c(=O)n3n2)c1
InChIInChI=1S/C23H18F3N3O4S/c1-32-15-7-9-18(33-2)16(12-15)17(30)8-10-20-27-22-29(28-20)21(31)19(34-22)11-13-3-5-14(6-4-13)23(24,25)26/h3-7,9,11-12H,8,10H2,1-2H3/b19-11-
InChIKeyYWRQUBKMXRTVHF-ODLFYWEKSA-N
XLogP3.55
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.48
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (5Z)-2-[3-(2,5-dimethoxyphenyl)-3-oxopropyl]-5-[[4-(trifluoromethyl)phenyl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one with MolForge

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Related Compounds

(5Z)-2-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-5-[[4-(trifluoromethyl)phenyl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 177166055
(5Z)-5-[(4-bromophenyl)methylidene]-2-[2-(3,4-dimethoxyphenyl)ethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 177166027
(5Z)-5-[(4-fluorophenyl)methylidene]-2-propyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 19256244
(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-[(4-methylsulfanylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 53349575
(5Z)-5-[(2-bromo-5-methoxyphenyl)methylidene]-2-[2-(3,4,5-trimethoxyphenyl)ethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 177165975
(5Z)-5-[(4-nitrophenyl)methylidene]-2-[2-(3,4,5-trimethoxyphenyl)ethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 177165951
2-(3,4-dimethoxyphenyl)-5-[(3-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3789244
(5Z)-5-[(2-methoxyphenyl)methylidene]-2-propyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 19256253
acetic acid;pentakis((5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-2-[(E)-2-(4-methoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one)
CID 163330567
(5Z)-2-(4-methoxyphenyl)-5-[(3-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6156290
(E)-1-(2,5-dimethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 7515327
(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-[(E)-2-(4-methoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18816560

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-[3-(2,5-dimethoxyphenyl)-3-oxopropyl]-5-[[4-(trifluoromethyl)phenyl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The IUPAC name of (5Z)-2-[3-(2,5-dimethoxyphenyl)-3-oxopropyl]-5-[[4-(trifluoromethyl)phenyl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 177166012) is (5Z)-2-[3-(2,5-dimethoxyphenyl)-3-oxopropyl]-5-[[4-(trifluoromethyl)phenyl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.
What is the SMILES notation for (5Z)-2-[3-(2,5-dimethoxyphenyl)-3-oxopropyl]-5-[[4-(trifluoromethyl)phenyl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The canonical SMILES for (5Z)-2-[3-(2,5-dimethoxyphenyl)-3-oxopropyl]-5-[[4-(trifluoromethyl)phenyl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is COc1ccc(OC)c(C(=O)CCc2nc3s/c(=C\c4ccc(C(F)(F)F)cc4)c(=O)n3n2)c1.
What is the InChIKey of (5Z)-2-[3-(2,5-dimethoxyphenyl)-3-oxopropyl]-5-[[4-(trifluoromethyl)phenyl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The InChIKey is YWRQUBKMXRTVHF-ODLFYWEKSA-N. The full InChI is InChI=1S/C23H18F3N3O4S/c1-32-15-7-9-18(33-2)16(12-15)17(30)8-10-20-27-22-29(28-20)21(31)19(34-22)11-13-3-5-14(6-4-13)23(24,25)26/h3-7,9,11-12H,8,10H2,1-2H3/b19-11-.
What are the key properties of (5Z)-2-[3-(2,5-dimethoxyphenyl)-3-oxopropyl]-5-[[4-(trifluoromethyl)phenyl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
(5Z)-2-[3-(2,5-dimethoxyphenyl)-3-oxopropyl]-5-[[4-(trifluoromethyl)phenyl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 489.48 g/mol, XLogP of 3.55, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-[3-(2,5-dimethoxyphenyl)-3-oxopropyl]-5-[[4-(trifluoromethyl)phenyl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 177166012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).