(5Z)-2-[(E)-2-(4-butoxy-3-methoxyphenyl)ethenyl]-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

C29H24F3N3O4S — CID 18821620

IUPAC(5Z)-2-[(E)-2-(4-butoxy-3-methoxyphenyl)ethenyl]-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCCCCOc1ccc(/C=C/c2nc3s/c(=C\c4ccc(-c5cccc(C(F)(F)F)c5)o4)c(=O)n3n2)cc1OC
InChIInChI=1S/C29H24F3N3O4S/c1-3-4-14-38-23-11-8-18(15-24(23)37-2)9-13-26-33-28-35(34-26)27(36)25(40-28)17-21-10-12-22(39-21)19-6-5-7-20(16-19)29(30,31)32/h5-13,15-17H,3-4,14H2,1-2H3/b13-9+,25-17-
InChIKeyMZEYJXVHBTTZQD-NTLSVHEYSA-N
MW567.59 g/mol
LogP6.34
Rot. Bonds9

About (5Z)-2-[(E)-2-(4-butoxy-3-methoxyphenyl)ethenyl]-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

(5Z)-2-[(E)-2-(4-butoxy-3-methoxyphenyl)ethenyl]-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 18821620) has the molecular formula C29H24F3N3O4S and a molecular weight of 567.59 g/mol. Its IUPAC name is (5Z)-2-[(E)-2-(4-butoxy-3-methoxyphenyl)ethenyl]-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

Compound Name(5Z)-2-[(E)-2-(4-butoxy-3-methoxyphenyl)ethenyl]-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
PubChem CID18821620
Molecular FormulaC29H24F3N3O4S
Molecular Weight567.59 g/mol
Exact Mass567.14
IUPAC Name(5Z)-2-[(E)-2-(4-butoxy-3-methoxyphenyl)ethenyl]-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCCCCOc1ccc(/C=C/c2nc3s/c(=C\c4ccc(-c5cccc(C(F)(F)F)c5)o4)c(=O)n3n2)cc1OC
InChIInChI=1S/C29H24F3N3O4S/c1-3-4-14-38-23-11-8-18(15-24(23)37-2)9-13-26-33-28-35(34-26)27(36)25(40-28)17-21-10-12-22(39-21)19-6-5-7-20(16-19)29(30,31)32/h5-13,15-17H,3-4,14H2,1-2H3/b13-9+,25-17-
InChIKeyMZEYJXVHBTTZQD-NTLSVHEYSA-N
XLogP6.34
TPSA78.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.59
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-2-[(E)-2-(4-butoxy-3-methoxyphenyl)ethenyl]-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The IUPAC name of (5Z)-2-[(E)-2-(4-butoxy-3-methoxyphenyl)ethenyl]-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 18821620) is (5Z)-2-[(E)-2-(4-butoxy-3-methoxyphenyl)ethenyl]-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.
What is the SMILES notation for (5Z)-2-[(E)-2-(4-butoxy-3-methoxyphenyl)ethenyl]-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The canonical SMILES for (5Z)-2-[(E)-2-(4-butoxy-3-methoxyphenyl)ethenyl]-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is CCCCOc1ccc(/C=C/c2nc3s/c(=C\c4ccc(-c5cccc(C(F)(F)F)c5)o4)c(=O)n3n2)cc1OC.
What is the InChIKey of (5Z)-2-[(E)-2-(4-butoxy-3-methoxyphenyl)ethenyl]-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The InChIKey is MZEYJXVHBTTZQD-NTLSVHEYSA-N. The full InChI is InChI=1S/C29H24F3N3O4S/c1-3-4-14-38-23-11-8-18(15-24(23)37-2)9-13-26-33-28-35(34-26)27(36)25(40-28)17-21-10-12-22(39-21)19-6-5-7-20(16-19)29(30,31)32/h5-13,15-17H,3-4,14H2,1-2H3/b13-9+,25-17-.
What are the key properties of (5Z)-2-[(E)-2-(4-butoxy-3-methoxyphenyl)ethenyl]-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
(5Z)-2-[(E)-2-(4-butoxy-3-methoxyphenyl)ethenyl]-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 567.59 g/mol, XLogP of 6.34, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-[(E)-2-(4-butoxy-3-methoxyphenyl)ethenyl]-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 18821620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).