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

C21H19N3O4S — CID 50852948

IUPAC(5Z)-5-[(3-methylphenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCOc1cc(-c2nc3s/c(=C\c4cccc(C)c4)c(=O)n3n2)cc(OC)c1OC
InChIInChI=1S/C21H19N3O4S/c1-12-6-5-7-13(8-12)9-17-20(25)24-21(29-17)22-19(23-24)14-10-15(26-2)18(28-4)16(11-14)27-3/h5-11H,1-4H3/b17-9-
InChIKeyCGXOAWOFEUQEMF-MFOYZWKCSA-N
MW409.47 g/mol
LogP2.70
Rot. Bonds5

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

(5Z)-5-[(3-methylphenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 50852948) has the molecular formula C21H19N3O4S and a molecular weight of 409.47 g/mol. Its IUPAC name is (5Z)-5-[(3-methylphenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

Compound Name(5Z)-5-[(3-methylphenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
PubChem CID50852948
Molecular FormulaC21H19N3O4S
Molecular Weight409.47 g/mol
Exact Mass409.11
IUPAC Name(5Z)-5-[(3-methylphenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCOc1cc(-c2nc3s/c(=C\c4cccc(C)c4)c(=O)n3n2)cc(OC)c1OC
InChIInChI=1S/C21H19N3O4S/c1-12-6-5-7-13(8-12)9-17-20(25)24-21(29-17)22-19(23-24)14-10-15(26-2)18(28-4)16(11-14)27-3/h5-11H,1-4H3/b17-9-
InChIKeyCGXOAWOFEUQEMF-MFOYZWKCSA-N
XLogP2.70
TPSA74.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(5Z)-2-(4-methylphenyl)-5-[(3-methylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 50852897
(5Z)-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6047432
5-[(5-methylfuran-2-yl)methylidene]-2-(3,4,5-trimethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 5150150
2-(3,4-dimethoxyphenyl)-5-[(3-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3789244
2-(4-tert-butylphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4615758
acetic acid;5-(thiophen-2-ylmethylidene)-2-(3,4,5-trimethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 75095189
(5Z)-2-(4-methoxyphenyl)-5-[(3-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6156290
2-(4-ethoxyphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 1192084
2-(2-bromophenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3760566
(5E)-5-[(3-fluorophenyl)methylidene]-2-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 2139203
5-[(3,4-diethoxyphenyl)methylidene]-2-(3-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3338343
(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

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3-methylphenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The IUPAC name of (5Z)-5-[(3-methylphenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 50852948) is (5Z)-5-[(3-methylphenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.
What is the SMILES notation for (5Z)-5-[(3-methylphenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The canonical SMILES for (5Z)-5-[(3-methylphenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is COc1cc(-c2nc3s/c(=C\c4cccc(C)c4)c(=O)n3n2)cc(OC)c1OC.
What is the InChIKey of (5Z)-5-[(3-methylphenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The InChIKey is CGXOAWOFEUQEMF-MFOYZWKCSA-N. The full InChI is InChI=1S/C21H19N3O4S/c1-12-6-5-7-13(8-12)9-17-20(25)24-21(29-17)22-19(23-24)14-10-15(26-2)18(28-4)16(11-14)27-3/h5-11H,1-4H3/b17-9-.
What are the key properties of (5Z)-5-[(3-methylphenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
(5Z)-5-[(3-methylphenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 409.47 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3-methylphenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 50852948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).