(5Z)-2-(4-ethoxyphenyl)-5-[(4-phenylmethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

C26H21N3O3S — CID 6125138

IUPAC(5Z)-2-(4-ethoxyphenyl)-5-[(4-phenylmethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCCOc1ccc(-c2nc3s/c(=C\c4ccc(OCc5ccccc5)cc4)c(=O)n3n2)cc1
InChIInChI=1S/C26H21N3O3S/c1-2-31-21-14-10-20(11-15-21)24-27-26-29(28-24)25(30)23(33-26)16-18-8-12-22(13-9-18)32-17-19-6-4-3-5-7-19/h3-16H,2,17H2,1H3/b23-16-
InChIKeyNDOAHEFMWWFFAQ-KQWNVCNZSA-N
MW455.54 g/mol
LogP4.34
Rot. Bonds7

About (5Z)-2-(4-ethoxyphenyl)-5-[(4-phenylmethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

(5Z)-2-(4-ethoxyphenyl)-5-[(4-phenylmethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 6125138) has the molecular formula C26H21N3O3S and a molecular weight of 455.54 g/mol. Its IUPAC name is (5Z)-2-(4-ethoxyphenyl)-5-[(4-phenylmethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

Compound Name(5Z)-2-(4-ethoxyphenyl)-5-[(4-phenylmethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
PubChem CID6125138
Molecular FormulaC26H21N3O3S
Molecular Weight455.54 g/mol
Exact Mass455.13
IUPAC Name(5Z)-2-(4-ethoxyphenyl)-5-[(4-phenylmethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCCOc1ccc(-c2nc3s/c(=C\c4ccc(OCc5ccccc5)cc4)c(=O)n3n2)cc1
InChIInChI=1S/C26H21N3O3S/c1-2-31-21-14-10-20(11-15-21)24-27-26-29(28-24)25(30)23(33-26)16-18-8-12-22(13-9-18)32-17-19-6-4-3-5-7-19/h3-16H,2,17H2,1H3/b23-16-
InChIKeyNDOAHEFMWWFFAQ-KQWNVCNZSA-N
XLogP4.34
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-bromophenyl)-5-[(4-phenylmethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 2908471
(5Z)-2-(4-butoxyphenyl)-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 34313361
5-[(4-phenylmethoxyphenyl)methylidene]-2-pyridin-3-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 2908509
(5E)-5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 50853065
(5Z)-2-(4-methoxyphenyl)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6086368
5-benzylidene-2-(4-hexoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3677078
2-(4-methoxyphenyl)-5-[(4-propoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 5048515
(5E)-5-[(4-butoxyphenyl)methylidene]-2-(4-hexoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 23431111
(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
5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-(4-ethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 1333328
(5E)-2-(4-ethoxyphenyl)-5-[(3-fluorophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 2139185

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(4-ethoxyphenyl)-5-[(4-phenylmethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The IUPAC name of (5Z)-2-(4-ethoxyphenyl)-5-[(4-phenylmethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 6125138) is (5Z)-2-(4-ethoxyphenyl)-5-[(4-phenylmethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.
What is the SMILES notation for (5Z)-2-(4-ethoxyphenyl)-5-[(4-phenylmethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The canonical SMILES for (5Z)-2-(4-ethoxyphenyl)-5-[(4-phenylmethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is CCOc1ccc(-c2nc3s/c(=C\c4ccc(OCc5ccccc5)cc4)c(=O)n3n2)cc1.
What is the InChIKey of (5Z)-2-(4-ethoxyphenyl)-5-[(4-phenylmethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The InChIKey is NDOAHEFMWWFFAQ-KQWNVCNZSA-N. The full InChI is InChI=1S/C26H21N3O3S/c1-2-31-21-14-10-20(11-15-21)24-27-26-29(28-24)25(30)23(33-26)16-18-8-12-22(13-9-18)32-17-19-6-4-3-5-7-19/h3-16H,2,17H2,1H3/b23-16-.
What are the key properties of (5Z)-2-(4-ethoxyphenyl)-5-[(4-phenylmethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
(5Z)-2-(4-ethoxyphenyl)-5-[(4-phenylmethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 455.54 g/mol, XLogP of 4.34, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-(4-ethoxyphenyl)-5-[(4-phenylmethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 6125138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).