2-(4-ethoxyphenyl)-5-[(2-methyl-2H-chromen-3-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

C23H19N3O3S — CID 4175429

IUPAC2-(4-ethoxyphenyl)-5-[(2-methyl-2H-chromen-3-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCCOc1ccc(-c2nc3sc(=CC4=Cc5ccccc5OC4C)c(=O)n3n2)cc1
InChIInChI=1S/C23H19N3O3S/c1-3-28-18-10-8-15(9-11-18)21-24-23-26(25-21)22(27)20(30-23)13-17-12-16-6-4-5-7-19(16)29-14(17)2/h4-14H,3H2,1-2H3
InChIKeyULUFJSYIACBDPD-UHFFFAOYSA-N
MW417.49 g/mol
LogP3.58
Rot. Bonds4

About 2-(4-ethoxyphenyl)-5-[(2-methyl-2H-chromen-3-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

2-(4-ethoxyphenyl)-5-[(2-methyl-2H-chromen-3-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 4175429) has the molecular formula C23H19N3O3S and a molecular weight of 417.49 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-5-[(2-methyl-2H-chromen-3-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-5-[(2-methyl-2H-chromen-3-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
PubChem CID4175429
Molecular FormulaC23H19N3O3S
Molecular Weight417.49 g/mol
Exact Mass417.11
IUPAC Name2-(4-ethoxyphenyl)-5-[(2-methyl-2H-chromen-3-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCCOc1ccc(-c2nc3sc(=CC4=Cc5ccccc5OC4C)c(=O)n3n2)cc1
InChIInChI=1S/C23H19N3O3S/c1-3-28-18-10-8-15(9-11-18)21-24-23-26(25-21)22(27)20(30-23)13-17-12-16-6-4-5-7-19(16)29-14(17)2/h4-14H,3H2,1-2H3
InChIKeyULUFJSYIACBDPD-UHFFFAOYSA-N
XLogP3.58
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(5Z)-2-(4-bromophenyl)-5-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 35793422
(2Z)-2-[[(2R)-2-methyl-2H-chromen-3-yl]methylidene]-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 1236893
(5E)-2-phenyl-5-[(2-phenyl-2H-chromen-3-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 19260562
(5Z)-5-[(2-bromophenyl)methylidene]-2-(4-ethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 2060710
(5E)-2-(4-ethoxyphenyl)-5-(thiophen-2-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 2144155
(5Z)-2-(4-ethoxyphenyl)-5-[(4-phenylmethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6125138
(2E)-6-[(4-fluorophenyl)methyl]-2-[(2-methyl-2H-chromen-3-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 19260741
6-[(4-chlorophenyl)methyl]-2-[(2-methyl-2H-chromen-3-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 4135374
6-[(2-chlorophenyl)methyl]-2-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 129449551
(2Z)-6-[(4-chlorophenyl)methyl]-2-[(2-methyl-2H-chromen-3-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 6018508
2-(4-ethoxyphenyl)-5-[(2-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3487628
(5E)-2-[(E)-2-(4-fluorophenyl)ethenyl]-5-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 51869057

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-5-[(2-methyl-2H-chromen-3-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The IUPAC name of 2-(4-ethoxyphenyl)-5-[(2-methyl-2H-chromen-3-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 4175429) is 2-(4-ethoxyphenyl)-5-[(2-methyl-2H-chromen-3-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.
What is the SMILES notation for 2-(4-ethoxyphenyl)-5-[(2-methyl-2H-chromen-3-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The canonical SMILES for 2-(4-ethoxyphenyl)-5-[(2-methyl-2H-chromen-3-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is CCOc1ccc(-c2nc3sc(=CC4=Cc5ccccc5OC4C)c(=O)n3n2)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)-5-[(2-methyl-2H-chromen-3-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The InChIKey is ULUFJSYIACBDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O3S/c1-3-28-18-10-8-15(9-11-18)21-24-23-26(25-21)22(27)20(30-23)13-17-12-16-6-4-5-7-19(16)29-14(17)2/h4-14H,3H2,1-2H3.
What are the key properties of 2-(4-ethoxyphenyl)-5-[(2-methyl-2H-chromen-3-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
2-(4-ethoxyphenyl)-5-[(2-methyl-2H-chromen-3-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 417.49 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-5-[(2-methyl-2H-chromen-3-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 4175429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).