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

C21H18BrN3O3S — CID 177166027

IUPAC(5Z)-5-[(4-bromophenyl)methylidene]-2-[2-(3,4-dimethoxyphenyl)ethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCOc1ccc(CCc2nc3s/c(=C\c4ccc(Br)cc4)c(=O)n3n2)cc1OC
InChIInChI=1S/C21H18BrN3O3S/c1-27-16-9-5-13(11-17(16)28-2)6-10-19-23-21-25(24-19)20(26)18(29-21)12-14-3-7-15(22)8-4-14/h3-5,7-9,11-12H,6,10H2,1-2H3/b18-12-
InChIKeyQROSTBKNVFHNKI-PDGQHHTCSA-N
MW472.36 g/mol
LogP3.26
Rot. Bonds6

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

(5Z)-5-[(4-bromophenyl)methylidene]-2-[2-(3,4-dimethoxyphenyl)ethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 177166027) has the molecular formula C21H18BrN3O3S and a molecular weight of 472.36 g/mol. Its IUPAC name is (5Z)-5-[(4-bromophenyl)methylidene]-2-[2-(3,4-dimethoxyphenyl)ethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

Compound Name(5Z)-5-[(4-bromophenyl)methylidene]-2-[2-(3,4-dimethoxyphenyl)ethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
PubChem CID177166027
Molecular FormulaC21H18BrN3O3S
Molecular Weight472.36 g/mol
Exact Mass471.03
IUPAC Name(5Z)-5-[(4-bromophenyl)methylidene]-2-[2-(3,4-dimethoxyphenyl)ethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCOc1ccc(CCc2nc3s/c(=C\c4ccc(Br)cc4)c(=O)n3n2)cc1OC
InChIInChI=1S/C21H18BrN3O3S/c1-27-16-9-5-13(11-17(16)28-2)6-10-19-23-21-25(24-19)20(26)18(29-21)12-14-3-7-15(22)8-4-14/h3-5,7-9,11-12H,6,10H2,1-2H3/b18-12-
InChIKeyQROSTBKNVFHNKI-PDGQHHTCSA-N
XLogP3.26
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.36
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(5Z)-5-[(4-nitrophenyl)methylidene]-2-[2-(3,4,5-trimethoxyphenyl)ethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 177165951
(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-[(4-methylsulfanylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 53349575
(5Z)-5-[(2-bromo-5-methoxyphenyl)methylidene]-2-[2-(3,4,5-trimethoxyphenyl)ethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 177165975
(5Z)-2-(4-bromophenyl)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 2060175
2-[[4-(diethylamino)phenyl]methylidene]-6-[(3,4-dimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 3851155
(5Z)-2-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-5-[[4-(trifluoromethyl)phenyl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 177166055
(5Z)-5-[(4-fluorophenyl)methylidene]-2-propyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 19256244
(5Z)-5-[(2-methoxyphenyl)methylidene]-2-propyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 19256253
6-[(3,4-dimethoxyphenyl)methyl]-2-[(3-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 3828271
(5Z)-2-[3-(2,5-dimethoxyphenyl)-3-oxopropyl]-5-[[4-(trifluoromethyl)phenyl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 177166012
(5E)-2-(3,4-dimethoxyphenyl)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 2143579
2-[(5-bromo-2-methoxyphenyl)methylidene]-6-[(4-methoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 3730175

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(4-bromophenyl)methylidene]-2-[2-(3,4-dimethoxyphenyl)ethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The IUPAC name of (5Z)-5-[(4-bromophenyl)methylidene]-2-[2-(3,4-dimethoxyphenyl)ethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 177166027) is (5Z)-5-[(4-bromophenyl)methylidene]-2-[2-(3,4-dimethoxyphenyl)ethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.
What is the SMILES notation for (5Z)-5-[(4-bromophenyl)methylidene]-2-[2-(3,4-dimethoxyphenyl)ethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The canonical SMILES for (5Z)-5-[(4-bromophenyl)methylidene]-2-[2-(3,4-dimethoxyphenyl)ethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is COc1ccc(CCc2nc3s/c(=C\c4ccc(Br)cc4)c(=O)n3n2)cc1OC.
What is the InChIKey of (5Z)-5-[(4-bromophenyl)methylidene]-2-[2-(3,4-dimethoxyphenyl)ethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The InChIKey is QROSTBKNVFHNKI-PDGQHHTCSA-N. The full InChI is InChI=1S/C21H18BrN3O3S/c1-27-16-9-5-13(11-17(16)28-2)6-10-19-23-21-25(24-19)20(26)18(29-21)12-14-3-7-15(22)8-4-14/h3-5,7-9,11-12H,6,10H2,1-2H3/b18-12-.
What are the key properties of (5Z)-5-[(4-bromophenyl)methylidene]-2-[2-(3,4-dimethoxyphenyl)ethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
(5Z)-5-[(4-bromophenyl)methylidene]-2-[2-(3,4-dimethoxyphenyl)ethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 472.36 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(4-bromophenyl)methylidene]-2-[2-(3,4-dimethoxyphenyl)ethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 177166027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).