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

C22H20BrN3O3S — CID 2043366

IUPAC(5Z)-2-(2-bromophenyl)-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCCCOc1ccc(/C=c2\sc3nc(-c4ccccc4Br)nn3c2=O)cc1OCC
InChIInChI=1S/C22H20BrN3O3S/c1-3-11-29-17-10-9-14(12-18(17)28-4-2)13-19-21(27)26-22(30-19)24-20(25-26)15-7-5-6-8-16(15)23/h5-10,12-13H,3-4,11H2,1-2H3/b19-13-
InChIKeyBGYODJZKAUAYEM-UYRXBGFRSA-N
MW486.39 g/mol
LogP4.32
Rot. Bonds7

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

(5Z)-2-(2-bromophenyl)-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 2043366) has the molecular formula C22H20BrN3O3S and a molecular weight of 486.39 g/mol. Its IUPAC name is (5Z)-2-(2-bromophenyl)-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

Compound Name(5Z)-2-(2-bromophenyl)-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
PubChem CID2043366
Molecular FormulaC22H20BrN3O3S
Molecular Weight486.39 g/mol
Exact Mass485.04
IUPAC Name(5Z)-2-(2-bromophenyl)-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCCCOc1ccc(/C=c2\sc3nc(-c4ccccc4Br)nn3c2=O)cc1OCC
InChIInChI=1S/C22H20BrN3O3S/c1-3-11-29-17-10-9-14(12-18(17)28-4-2)13-19-21(27)26-22(30-19)24-20(25-26)15-7-5-6-8-16(15)23/h5-10,12-13H,3-4,11H2,1-2H3/b19-13-
InChIKeyBGYODJZKAUAYEM-UYRXBGFRSA-N
XLogP4.32
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.39
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(5E)-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-2-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6105066
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-[5-[(3,4-diethoxyphenyl)methylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate
CID 3392987
2-[(3-ethoxy-4-propoxyphenyl)methylidene]-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 3860158
(5Z)-2-(2-chlorophenyl)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 50852977
(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 2041205
5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3747764
2-[(3-ethoxy-4-propoxyphenyl)methylidene]-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 3860156
5-[(4-butoxy-3-ethoxyphenyl)methylidene]-2-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3762610
5-[(3-ethoxy-4-pentoxyphenyl)methylidene]-2-pyridin-3-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3807898
[2-[(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate
CID 1303106
(5E)-5-[(3,4-diethoxyphenyl)methylidene]-2-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 2142593

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(2-bromophenyl)-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The IUPAC name of (5Z)-2-(2-bromophenyl)-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 2043366) is (5Z)-2-(2-bromophenyl)-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.
What is the SMILES notation for (5Z)-2-(2-bromophenyl)-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The canonical SMILES for (5Z)-2-(2-bromophenyl)-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is CCCOc1ccc(/C=c2\sc3nc(-c4ccccc4Br)nn3c2=O)cc1OCC.
What is the InChIKey of (5Z)-2-(2-bromophenyl)-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The InChIKey is BGYODJZKAUAYEM-UYRXBGFRSA-N. The full InChI is InChI=1S/C22H20BrN3O3S/c1-3-11-29-17-10-9-14(12-18(17)28-4-2)13-19-21(27)26-22(30-19)24-20(25-26)15-7-5-6-8-16(15)23/h5-10,12-13H,3-4,11H2,1-2H3/b19-13-.
What are the key properties of (5Z)-2-(2-bromophenyl)-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
(5Z)-2-(2-bromophenyl)-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 486.39 g/mol, XLogP of 4.32, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-(2-bromophenyl)-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 2043366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).