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

C21H19N3O3S — CID 5048515

IUPAC2-(4-methoxyphenyl)-5-[(4-propoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCCCOc1ccc(C=c2sc3nc(-c4ccc(OC)cc4)nn3c2=O)cc1
InChIInChI=1S/C21H19N3O3S/c1-3-12-27-17-8-4-14(5-9-17)13-18-20(25)24-21(28-18)22-19(23-24)15-6-10-16(26-2)11-7-15/h4-11,13H,3,12H2,1-2H3
InChIKeyYJXNZSZCYFHHQL-UHFFFAOYSA-N
MW393.47 g/mol
LogP3.16
Rot. Bonds6

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

2-(4-methoxyphenyl)-5-[(4-propoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 5048515) has the molecular formula C21H19N3O3S and a molecular weight of 393.47 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-5-[(4-propoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-5-[(4-propoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
PubChem CID5048515
Molecular FormulaC21H19N3O3S
Molecular Weight393.47 g/mol
Exact Mass393.11
IUPAC Name2-(4-methoxyphenyl)-5-[(4-propoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCCCOc1ccc(C=c2sc3nc(-c4ccc(OC)cc4)nn3c2=O)cc1
InChIInChI=1S/C21H19N3O3S/c1-3-12-27-17-8-4-14(5-9-17)13-18-20(25)24-21(28-18)22-19(23-24)15-6-10-16(26-2)11-7-15/h4-11,13H,3,12H2,1-2H3
InChIKeyYJXNZSZCYFHHQL-UHFFFAOYSA-N
XLogP3.16
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(5E)-5-[(4-butoxyphenyl)methylidene]-2-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6379113
5-[(4-butoxyphenyl)methylidene]-2-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4099555
2-(4-fluorophenyl)-5-[(4-propoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3538407
(5E)-5-[(4-butoxyphenyl)methylidene]-2-(4-hexoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 23431111
2-(4-methylphenyl)-5-[(4-pentoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4601491
(5Z)-2-(4-methoxyphenyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6172632
2-(4-butoxyphenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4089325
2-(4-butoxyphenyl)-5-[[4-(diethylamino)phenyl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 2912159
5-benzylidene-2-(4-hexoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3677078
5-[(2,6-dichlorophenyl)methylidene]-2-(4-propoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3811718
5-[(3-bromophenyl)methylidene]-2-(4-propoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 2912289
(5Z)-2-(4-propoxyphenyl)-5-[(2-propoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6074997

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-5-[(4-propoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The IUPAC name of 2-(4-methoxyphenyl)-5-[(4-propoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 5048515) is 2-(4-methoxyphenyl)-5-[(4-propoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.
What is the SMILES notation for 2-(4-methoxyphenyl)-5-[(4-propoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The canonical SMILES for 2-(4-methoxyphenyl)-5-[(4-propoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is CCCOc1ccc(C=c2sc3nc(-c4ccc(OC)cc4)nn3c2=O)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-5-[(4-propoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The InChIKey is YJXNZSZCYFHHQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S/c1-3-12-27-17-8-4-14(5-9-17)13-18-20(25)24-21(28-18)22-19(23-24)15-6-10-16(26-2)11-7-15/h4-11,13H,3,12H2,1-2H3.
What are the key properties of 2-(4-methoxyphenyl)-5-[(4-propoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
2-(4-methoxyphenyl)-5-[(4-propoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 393.47 g/mol, XLogP of 3.16, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-5-[(4-propoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 5048515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).