(5E)-2-[(E)-2-(4-fluorophenyl)ethenyl]-5-[(4-propan-2-ylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

C22H18FN3OS — CID 18816586

IUPAC(5E)-2-[(E)-2-(4-fluorophenyl)ethenyl]-5-[(4-propan-2-ylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCC(C)c1ccc(/C=c2/sc3nc(/C=C/c4ccc(F)cc4)nn3c2=O)cc1
InChIInChI=1S/C22H18FN3OS/c1-14(2)17-8-3-16(4-9-17)13-19-21(27)26-22(28-19)24-20(25-26)12-7-15-5-10-18(23)11-6-15/h3-14H,1-2H3/b12-7+,19-13+
InChIKeyZNQRBISJZAUPPR-CLHQEALVSA-N
MW391.47 g/mol
LogP4.13
Rot. Bonds4

About (5E)-2-[(E)-2-(4-fluorophenyl)ethenyl]-5-[(4-propan-2-ylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

(5E)-2-[(E)-2-(4-fluorophenyl)ethenyl]-5-[(4-propan-2-ylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 18816586) has the molecular formula C22H18FN3OS and a molecular weight of 391.47 g/mol. Its IUPAC name is (5E)-2-[(E)-2-(4-fluorophenyl)ethenyl]-5-[(4-propan-2-ylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

Compound Name(5E)-2-[(E)-2-(4-fluorophenyl)ethenyl]-5-[(4-propan-2-ylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
PubChem CID18816586
Molecular FormulaC22H18FN3OS
Molecular Weight391.47 g/mol
Exact Mass391.12
IUPAC Name(5E)-2-[(E)-2-(4-fluorophenyl)ethenyl]-5-[(4-propan-2-ylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCC(C)c1ccc(/C=c2/sc3nc(/C=C/c4ccc(F)cc4)nn3c2=O)cc1
InChIInChI=1S/C22H18FN3OS/c1-14(2)17-8-3-16(4-9-17)13-19-21(27)26-22(28-19)24-20(25-26)12-7-15-5-10-18(23)11-6-15/h3-14H,1-2H3/b12-7+,19-13+
InChIKeyZNQRBISJZAUPPR-CLHQEALVSA-N
XLogP4.13
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5E)-2-[(E)-2-(4-fluorophenyl)ethenyl]-5-[(4-fluorophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18816598
(5Z)-5-[(4-ethoxyphenyl)methylidene]-2-[(E)-2-(4-fluorophenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 34314040
(5E)-5-[(4-butoxyphenyl)methylidene]-2-[(E)-2-(4-fluorophenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18816591
2-[2-(4-chlorophenyl)ethenyl]-5-(pyridin-4-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 5269001
(5Z)-2-[(E)-2-(4-fluorophenyl)ethenyl]-5-[(3-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6512019
(5E)-5-[[4-(diethylamino)phenyl]methylidene]-2-[(E)-2-phenylethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18816455
(5E)-5-[(4-propan-2-ylphenyl)methylidene]-2-pyridin-4-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 750691
(5E)-2-[(E)-2-(4-fluorophenyl)ethenyl]-5-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 51869057
(5Z)-5-[(2-chlorophenyl)methylidene]-2-[(E)-2-phenylethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 34312433
(5Z)-5-[(4-fluorophenyl)methylidene]-2-propyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 19256244
(5Z)-5-(2H-chromen-3-ylmethylidene)-2-[(E)-2-(4-fluorophenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 34313921
2-[2-(4-methylphenyl)ethenyl]-5-(pyridin-3-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3486023

Frequently Asked Questions

What is the IUPAC name of (5E)-2-[(E)-2-(4-fluorophenyl)ethenyl]-5-[(4-propan-2-ylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The IUPAC name of (5E)-2-[(E)-2-(4-fluorophenyl)ethenyl]-5-[(4-propan-2-ylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 18816586) is (5E)-2-[(E)-2-(4-fluorophenyl)ethenyl]-5-[(4-propan-2-ylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.
What is the SMILES notation for (5E)-2-[(E)-2-(4-fluorophenyl)ethenyl]-5-[(4-propan-2-ylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The canonical SMILES for (5E)-2-[(E)-2-(4-fluorophenyl)ethenyl]-5-[(4-propan-2-ylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is CC(C)c1ccc(/C=c2/sc3nc(/C=C/c4ccc(F)cc4)nn3c2=O)cc1.
What is the InChIKey of (5E)-2-[(E)-2-(4-fluorophenyl)ethenyl]-5-[(4-propan-2-ylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The InChIKey is ZNQRBISJZAUPPR-CLHQEALVSA-N. The full InChI is InChI=1S/C22H18FN3OS/c1-14(2)17-8-3-16(4-9-17)13-19-21(27)26-22(28-19)24-20(25-26)12-7-15-5-10-18(23)11-6-15/h3-14H,1-2H3/b12-7+,19-13+.
What are the key properties of (5E)-2-[(E)-2-(4-fluorophenyl)ethenyl]-5-[(4-propan-2-ylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
(5E)-2-[(E)-2-(4-fluorophenyl)ethenyl]-5-[(4-propan-2-ylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 391.47 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-[(E)-2-(4-fluorophenyl)ethenyl]-5-[(4-propan-2-ylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 18816586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).