2-(4-fluorophenyl)-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

C22H20FN3O3S — CID 3256533

IUPAC2-(4-fluorophenyl)-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCOc1cc(C=c2sc3nc(-c4ccc(F)cc4)nn3c2=O)ccc1OCC(C)C
InChIInChI=1S/C22H20FN3O3S/c1-13(2)12-29-17-9-4-14(10-18(17)28-3)11-19-21(27)26-22(30-19)24-20(25-26)15-5-7-16(23)8-6-15/h4-11,13H,12H2,1-3H3
InChIKeyCHEGFAGACVJYOU-UHFFFAOYSA-N
MW425.49 g/mol
LogP3.55
Rot. Bonds6

About 2-(4-fluorophenyl)-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

2-(4-fluorophenyl)-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 3256533) has the molecular formula C22H20FN3O3S and a molecular weight of 425.49 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
PubChem CID3256533
Molecular FormulaC22H20FN3O3S
Molecular Weight425.49 g/mol
Exact Mass425.12
IUPAC Name2-(4-fluorophenyl)-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCOc1cc(C=c2sc3nc(-c4ccc(F)cc4)nn3c2=O)ccc1OCC(C)C
InChIInChI=1S/C22H20FN3O3S/c1-13(2)12-29-17-9-4-14(10-18(17)28-3)11-19-21(27)26-22(30-19)24-20(25-26)15-5-7-16(23)8-6-15/h4-11,13H,12H2,1-3H3
InChIKeyCHEGFAGACVJYOU-UHFFFAOYSA-N
XLogP3.55
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(5Z)-2-(3-chlorophenyl)-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6526794
(5E)-2-(3,4-dimethoxyphenyl)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 2143579
5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-(4-ethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 1333328
(5Z)-5-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]-2-pyridin-4-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 1235896
(5Z)-2-(4-bromophenyl)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 2060175
(5Z)-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 50853129
5-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]-2-(4-propoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4615685
(5E)-5-[(3,4-diethoxyphenyl)methylidene]-2-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 2142593
(5Z)-2-(4-methoxyphenyl)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6086368
2-(4-butoxyphenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4089325
5-[(4-butoxy-3-methoxyphenyl)methylidene]-2-(4-ethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3258706
5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 5178244

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The IUPAC name of 2-(4-fluorophenyl)-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 3256533) is 2-(4-fluorophenyl)-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.
What is the SMILES notation for 2-(4-fluorophenyl)-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The canonical SMILES for 2-(4-fluorophenyl)-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is COc1cc(C=c2sc3nc(-c4ccc(F)cc4)nn3c2=O)ccc1OCC(C)C.
What is the InChIKey of 2-(4-fluorophenyl)-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The InChIKey is CHEGFAGACVJYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O3S/c1-13(2)12-29-17-9-4-14(10-18(17)28-3)11-19-21(27)26-22(30-19)24-20(25-26)15-5-7-16(23)8-6-15/h4-11,13H,12H2,1-3H3.
What are the key properties of 2-(4-fluorophenyl)-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
2-(4-fluorophenyl)-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 425.49 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 3256533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).