2-[2-(4-chlorophenyl)ethenyl]-5-(pyridin-4-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

C18H11ClN4OS — CID 5269001

IUPAC2-[2-(4-chlorophenyl)ethenyl]-5-(pyridin-4-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESO=c1c(=Cc2ccncc2)sc2nc(C=Cc3ccc(Cl)cc3)nn12
InChIInChI=1S/C18H11ClN4OS/c19-14-4-1-12(2-5-14)3-6-16-21-18-23(22-16)17(24)15(25-18)11-13-7-9-20-10-8-13/h1-11H
InChIKeyIEWCNJFHJHDKHV-UHFFFAOYSA-N
MW366.83 g/mol
LogP2.92
Rot. Bonds3

About 2-[2-(4-chlorophenyl)ethenyl]-5-(pyridin-4-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

2-[2-(4-chlorophenyl)ethenyl]-5-(pyridin-4-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 5269001) has the molecular formula C18H11ClN4OS and a molecular weight of 366.83 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)ethenyl]-5-(pyridin-4-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)ethenyl]-5-(pyridin-4-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
PubChem CID5269001
Molecular FormulaC18H11ClN4OS
Molecular Weight366.83 g/mol
Exact Mass366.03
IUPAC Name2-[2-(4-chlorophenyl)ethenyl]-5-(pyridin-4-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESO=c1c(=Cc2ccncc2)sc2nc(C=Cc3ccc(Cl)cc3)nn12
InChIInChI=1S/C18H11ClN4OS/c19-14-4-1-12(2-5-14)3-6-16-21-18-23(22-16)17(24)15(25-18)11-13-7-9-20-10-8-13/h1-11H
InChIKeyIEWCNJFHJHDKHV-UHFFFAOYSA-N
XLogP2.92
TPSA60.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.83
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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
(5E)-5-[(4-chlorophenyl)methylidene]-2-pyridin-4-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 699999
(5Z)-5-[(2-chlorophenyl)methylidene]-2-[(E)-2-phenylethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 34312433
(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
2-[2-(4-methylphenyl)ethenyl]-5-(pyridin-3-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3486023
(5E)-2-[(E)-2-(4-chlorophenyl)ethenyl]-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6318394
(5Z)-5-[(2-butoxyphenyl)methylidene]-2-[(E)-2-(4-chlorophenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 23430890
(5E)-5-[[4-(diethylamino)phenyl]methylidene]-2-[(E)-2-phenylethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18816455
(5Z)-5-[(3,4-dichlorophenyl)methylidene]-2-[(E)-2-thiophen-2-ylethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 34313133
[4-[[2-[2-(4-chlorophenyl)ethenyl]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]-2-ethoxyphenyl] acetate
CID 5268962
2-[2-(4-chlorophenyl)ethenyl]-5-[3-(2-methoxyphenyl)prop-2-enylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 5268995
(5E)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-5-[(4-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18816548

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)ethenyl]-5-(pyridin-4-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The IUPAC name of 2-[2-(4-chlorophenyl)ethenyl]-5-(pyridin-4-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 5269001) is 2-[2-(4-chlorophenyl)ethenyl]-5-(pyridin-4-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.
What is the SMILES notation for 2-[2-(4-chlorophenyl)ethenyl]-5-(pyridin-4-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The canonical SMILES for 2-[2-(4-chlorophenyl)ethenyl]-5-(pyridin-4-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is O=c1c(=Cc2ccncc2)sc2nc(C=Cc3ccc(Cl)cc3)nn12.
What is the InChIKey of 2-[2-(4-chlorophenyl)ethenyl]-5-(pyridin-4-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The InChIKey is IEWCNJFHJHDKHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClN4OS/c19-14-4-1-12(2-5-14)3-6-16-21-18-23(22-16)17(24)15(25-18)11-13-7-9-20-10-8-13/h1-11H.
What are the key properties of 2-[2-(4-chlorophenyl)ethenyl]-5-(pyridin-4-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
2-[2-(4-chlorophenyl)ethenyl]-5-(pyridin-4-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 366.83 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)ethenyl]-5-(pyridin-4-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 5269001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).