(E)-[(2Z,4E)-7-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-7-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]hepta-2,4-dienylidene]-hydroxyazanium

C24H23F8N2O4S+ — CID 142085880

IUPAC(E)-[(2Z,4E)-7-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-7-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]hepta-2,4-dienylidene]-hydroxyazanium
SMILESO/[NH+]=C/C=C\C=C\CC(c1ccc(OC(F)F)c(OC2CCC2)c1)c1cnc(C(O)(C(F)(F)F)C(F)(F)F)s1
InChIInChI=1S/C24H22F8N2O4S/c25-21(26)38-17-10-9-14(12-18(17)37-15-6-5-7-15)16(8-3-1-2-4-11-34-36)19-13-33-20(39-19)22(35,23(27,28)29)24(30,31)32/h1-4,9-13,15-16,21,35-36H,5-8H2/p+1/b3-1+,4-2-,34-11+
InChIKeyPSUQNZSOTOETQB-ONBFEPMCSA-O
MW587.51 g/mol
LogP5.16
Rot. Bonds11

About (E)-[(2Z,4E)-7-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-7-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]hepta-2,4-dienylidene]-hydroxyazanium

(E)-[(2Z,4E)-7-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-7-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]hepta-2,4-dienylidene]-hydroxyazanium (PubChem CID 142085880) has the molecular formula C24H23F8N2O4S+ and a molecular weight of 587.51 g/mol. Its IUPAC name is (E)-[(2Z,4E)-7-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-7-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]hepta-2,4-dienylidene]-hydroxyazanium.

Molecular Properties

Compound Name(E)-[(2Z,4E)-7-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-7-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]hepta-2,4-dienylidene]-hydroxyazanium
PubChem CID142085880
Molecular FormulaC24H23F8N2O4S+
Molecular Weight587.51 g/mol
Exact Mass587.12
IUPAC Name(E)-[(2Z,4E)-7-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-7-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]hepta-2,4-dienylidene]-hydroxyazanium
SMILESO/[NH+]=C/C=C\C=C\CC(c1ccc(OC(F)F)c(OC2CCC2)c1)c1cnc(C(O)(C(F)(F)F)C(F)(F)F)s1
InChIInChI=1S/C24H22F8N2O4S/c25-21(26)38-17-10-9-14(12-18(17)37-15-6-5-7-15)16(8-3-1-2-4-11-34-36)19-13-33-20(39-19)22(35,23(27,28)29)24(30,31)32/h1-4,9-13,15-16,21,35-36H,5-8H2/p+1/b3-1+,4-2-,34-11+
InChIKeyPSUQNZSOTOETQB-ONBFEPMCSA-O
XLogP5.16
TPSA85.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.51
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-[(2Z,4E)-7-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-7-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]hepta-2,4-dienylidene]-hydroxyazanium?
The IUPAC name of (E)-[(2Z,4E)-7-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-7-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]hepta-2,4-dienylidene]-hydroxyazanium (CID 142085880) is (E)-[(2Z,4E)-7-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-7-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]hepta-2,4-dienylidene]-hydroxyazanium.
What is the SMILES notation for (E)-[(2Z,4E)-7-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-7-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]hepta-2,4-dienylidene]-hydroxyazanium?
The canonical SMILES for (E)-[(2Z,4E)-7-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-7-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]hepta-2,4-dienylidene]-hydroxyazanium is O/[NH+]=C/C=C\C=C\CC(c1ccc(OC(F)F)c(OC2CCC2)c1)c1cnc(C(O)(C(F)(F)F)C(F)(F)F)s1.
What is the InChIKey of (E)-[(2Z,4E)-7-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-7-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]hepta-2,4-dienylidene]-hydroxyazanium?
The InChIKey is PSUQNZSOTOETQB-ONBFEPMCSA-O. The full InChI is InChI=1S/C24H22F8N2O4S/c25-21(26)38-17-10-9-14(12-18(17)37-15-6-5-7-15)16(8-3-1-2-4-11-34-36)19-13-33-20(39-19)22(35,23(27,28)29)24(30,31)32/h1-4,9-13,15-16,21,35-36H,5-8H2/p+1/b3-1+,4-2-,34-11+.
What are the key properties of (E)-[(2Z,4E)-7-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-7-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]hepta-2,4-dienylidene]-hydroxyazanium?
(E)-[(2Z,4E)-7-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-7-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]hepta-2,4-dienylidene]-hydroxyazanium has a molecular weight of 587.51 g/mol, XLogP of 5.16, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-[(2Z,4E)-7-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-7-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]hepta-2,4-dienylidene]-hydroxyazanium is sourced from PubChem (CID 142085880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).