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

C21H19N3O3S2 — CID 53349575

IUPAC(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-[(4-methylsulfanylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCOc1ccc(/C=c2\sc3nc(Cc4ccc(SC)cc4)nn3c2=O)cc1OC
InChIInChI=1S/C21H19N3O3S2/c1-26-16-9-6-14(10-17(16)27-2)11-18-20(25)24-21(29-18)22-19(23-24)12-13-4-7-15(28-3)8-5-13/h4-11H,12H2,1-3H3/b18-11-
InChIKeyLOEWYSGBSJOFEU-WQRHYEAKSA-N
MW425.54 g/mol
LogP3.03
Rot. Bonds6

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

(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-[(4-methylsulfanylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 53349575) has the molecular formula C21H19N3O3S2 and a molecular weight of 425.54 g/mol. Its IUPAC name is (5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-[(4-methylsulfanylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

Compound Name(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-[(4-methylsulfanylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
PubChem CID53349575
Molecular FormulaC21H19N3O3S2
Molecular Weight425.54 g/mol
Exact Mass425.09
IUPAC Name(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-[(4-methylsulfanylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCOc1ccc(/C=c2\sc3nc(Cc4ccc(SC)cc4)nn3c2=O)cc1OC
InChIInChI=1S/C21H19N3O3S2/c1-26-16-9-6-14(10-17(16)27-2)11-18-20(25)24-21(29-18)22-19(23-24)12-13-4-7-15(28-3)8-5-13/h4-11H,12H2,1-3H3/b18-11-
InChIKeyLOEWYSGBSJOFEU-WQRHYEAKSA-N
XLogP3.03
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.54
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(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
(2Z)-6-[(4-chlorophenyl)methyl]-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 6522452
(5Z)-2-benzyl-5-[(4-methylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 50852896
(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
[4-[(Z)-(6-benzyl-3,7-dioxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-2-ylidene)methyl]-2-methoxyphenyl] acetate
CID 1184338
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)-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 50853129
(2Z)-6-[(4-chlorophenyl)methyl]-2-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 6522455
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
6-benzyl-2-[(3-methoxy-4-pentoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 3697742
[3-[(Z)-(2-benzyl-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)methyl]phenyl] acetate
CID 19256379
(5Z)-2-[2-(butan-2-ylamino)-2-(3-methoxyphenyl)ethyl]-5-[(3,4-dimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 177166044

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-[(4-methylsulfanylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The IUPAC name of (5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-[(4-methylsulfanylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 53349575) is (5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-[(4-methylsulfanylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.
What is the SMILES notation for (5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-[(4-methylsulfanylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The canonical SMILES for (5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-[(4-methylsulfanylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is COc1ccc(/C=c2\sc3nc(Cc4ccc(SC)cc4)nn3c2=O)cc1OC.
What is the InChIKey of (5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-[(4-methylsulfanylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The InChIKey is LOEWYSGBSJOFEU-WQRHYEAKSA-N. The full InChI is InChI=1S/C21H19N3O3S2/c1-26-16-9-6-14(10-17(16)27-2)11-18-20(25)24-21(29-18)22-19(23-24)12-13-4-7-15(28-3)8-5-13/h4-11H,12H2,1-3H3/b18-11-.
What are the key properties of (5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-[(4-methylsulfanylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-[(4-methylsulfanylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 425.54 g/mol, XLogP of 3.03, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-[(4-methylsulfanylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 53349575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).