(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

C22H22N4O3S — CID 1235896

IUPAC(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
SMILESCOc1cc(/C=c2\sc3nc(-c4ccncc4)nn3c2=O)ccc1OCCC(C)C
InChIInChI=1S/C22H22N4O3S/c1-14(2)8-11-29-17-5-4-15(12-18(17)28-3)13-19-21(27)26-22(30-19)24-20(25-26)16-6-9-23-10-7-16/h4-7,9-10,12-14H,8,11H2,1-3H3/b19-13-
InChIKeyWILNVOLENQAHAA-UYRXBGFRSA-N
MW422.51 g/mol
LogP3.19
Rot. Bonds7

About (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

(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 (PubChem CID 1235896) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID1235896
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC Name(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
SMILESCOc1cc(/C=c2\sc3nc(-c4ccncc4)nn3c2=O)ccc1OCCC(C)C
InChIInChI=1S/C22H22N4O3S/c1-14(2)8-11-29-17-5-4-15(12-18(17)28-3)13-19-21(27)26-22(30-19)24-20(25-26)16-6-9-23-10-7-16/h4-7,9-10,12-14H,8,11H2,1-3H3/b19-13-
InChIKeyWILNVOLENQAHAA-UYRXBGFRSA-N
XLogP3.19
TPSA78.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

5-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]-2-pyridin-3-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3709887
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
2-(2-bromophenyl)-5-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3818588
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
5-[(4-butoxy-3-methoxyphenyl)methylidene]-2-(4-ethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3258706
(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)-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
2-(4-butoxyphenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4089325
(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
(5Z)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6533215

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc(/C=c2\sc3nc(-c4ccncc4)nn3c2=O)ccc1OCCC(C)C.
What is the InChIKey of (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?
The InChIKey is WILNVOLENQAHAA-UYRXBGFRSA-N. The full InChI is InChI=1S/C22H22N4O3S/c1-14(2)8-11-29-17-5-4-15(12-18(17)28-3)13-19-21(27)26-22(30-19)24-20(25-26)16-6-9-23-10-7-16/h4-7,9-10,12-14H,8,11H2,1-3H3/b19-13-.
What are the key properties of (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?
(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 has a molecular weight of 422.51 g/mol, XLogP of 3.19, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 1235896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).