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

C26H29N3O4S — CID 4615685

IUPAC5-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]-2-(4-propoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCCCOc1ccc(-c2nc3sc(=Cc4ccc(OCCC(C)C)c(OC)c4)c(=O)n3n2)cc1
InChIInChI=1S/C26H29N3O4S/c1-5-13-32-20-9-7-19(8-10-20)24-27-26-29(28-24)25(30)23(34-26)16-18-6-11-21(22(15-18)31-4)33-14-12-17(2)3/h6-11,15-17H,5,12-14H2,1-4H3
InChIKeyKQHRGDSTANSYGT-UHFFFAOYSA-N
MW479.60 g/mol
LogP4.59
Rot. Bonds10

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

5-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]-2-(4-propoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 4615685) has the molecular formula C26H29N3O4S and a molecular weight of 479.60 g/mol. Its IUPAC name is 5-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]-2-(4-propoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

Compound Name5-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]-2-(4-propoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
PubChem CID4615685
Molecular FormulaC26H29N3O4S
Molecular Weight479.60 g/mol
Exact Mass479.19
IUPAC Name5-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]-2-(4-propoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCCCOc1ccc(-c2nc3sc(=Cc4ccc(OCCC(C)C)c(OC)c4)c(=O)n3n2)cc1
InChIInChI=1S/C26H29N3O4S/c1-5-13-32-20-9-7-19(8-10-20)24-27-26-29(28-24)25(30)23(34-26)16-18-6-11-21(22(15-18)31-4)33-14-12-17(2)3/h6-11,15-17H,5,12-14H2,1-4H3
InChIKeyKQHRGDSTANSYGT-UHFFFAOYSA-N
XLogP4.59
TPSA74.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.60
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(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
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-ethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 1333328
(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
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
2-(4-methoxyphenyl)-5-[(4-propoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 5048515
(5E)-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 23430999
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
(5E)-5-[(3,4-diethoxyphenyl)methylidene]-2-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 2142593
(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 2143836
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 5-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]-2-(4-propoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The IUPAC name of 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) is 5-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]-2-(4-propoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.
What is the SMILES notation for 5-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]-2-(4-propoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The canonical SMILES for 5-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]-2-(4-propoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is CCCOc1ccc(-c2nc3sc(=Cc4ccc(OCCC(C)C)c(OC)c4)c(=O)n3n2)cc1.
What is the InChIKey of 5-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]-2-(4-propoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The InChIKey is KQHRGDSTANSYGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4S/c1-5-13-32-20-9-7-19(8-10-20)24-27-26-29(28-24)25(30)23(34-26)16-18-6-11-21(22(15-18)31-4)33-14-12-17(2)3/h6-11,15-17H,5,12-14H2,1-4H3.
What are the key properties of 5-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]-2-(4-propoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
5-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]-2-(4-propoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 479.60 g/mol, XLogP of 4.59, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]-2-(4-propoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 4615685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).