acetic acid;5-(thiophen-2-ylmethylidene)-2-(3,4,5-trimethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

C20H19N3O6S2 — CID 75095189

IUPACacetic acid;5-(thiophen-2-ylmethylidene)-2-(3,4,5-trimethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCC(=O)O.COc1cc(-c2nc3sc(=Cc4cccs4)c(=O)n3n2)cc(OC)c1OC
InChIInChI=1S/C18H15N3O4S2.C2H4O2/c1-23-12-7-10(8-13(24-2)15(12)25-3)16-19-18-21(20-16)17(22)14(27-18)9-11-5-4-6-26-11;1-2(3)4/h4-9H,1-3H3;1H3,(H,3,4)
InChIKeyNXSKBBXGVYXBOU-UHFFFAOYSA-N
MW461.52 g/mol
LogP2.54
Rot. Bonds5

About acetic acid;5-(thiophen-2-ylmethylidene)-2-(3,4,5-trimethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

acetic acid;5-(thiophen-2-ylmethylidene)-2-(3,4,5-trimethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 75095189) has the molecular formula C20H19N3O6S2 and a molecular weight of 461.52 g/mol. Its IUPAC name is acetic acid;5-(thiophen-2-ylmethylidene)-2-(3,4,5-trimethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

Compound Nameacetic acid;5-(thiophen-2-ylmethylidene)-2-(3,4,5-trimethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
PubChem CID75095189
Molecular FormulaC20H19N3O6S2
Molecular Weight461.52 g/mol
Exact Mass461.07
IUPAC Nameacetic acid;5-(thiophen-2-ylmethylidene)-2-(3,4,5-trimethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCC(=O)O.COc1cc(-c2nc3sc(=Cc4cccs4)c(=O)n3n2)cc(OC)c1OC
InChIInChI=1S/C18H15N3O4S2.C2H4O2/c1-23-12-7-10(8-13(24-2)15(12)25-3)16-19-18-21(20-16)17(22)14(27-18)9-11-5-4-6-26-11;1-2(3)4/h4-9H,1-3H3;1H3,(H,3,4)
InChIKeyNXSKBBXGVYXBOU-UHFFFAOYSA-N
XLogP2.54
TPSA112.25 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

2-(4-methoxyphenyl)-5-(thiophen-2-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 696170
(5Z)-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6047432
acetic acid;(5Z)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-2-(3,4,5-trimethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 45125882
(5Z)-5-[(3-methylphenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 50852948
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
(5Z)-2-(4-methylphenyl)-5-(thiophen-2-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 2139191
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;2-(3,4-dimethoxyphenyl)-5-[(2,4-dimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 75095204
(5E)-2-(4-ethoxyphenyl)-5-(thiophen-2-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 2144155
(5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 2139314
2-(4-butoxyphenyl)-5-(thiophen-2-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 5159817
2-(4-ethoxyphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 1192084

Frequently Asked Questions

What is the IUPAC name of acetic acid;5-(thiophen-2-ylmethylidene)-2-(3,4,5-trimethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The IUPAC name of 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) is acetic acid;5-(thiophen-2-ylmethylidene)-2-(3,4,5-trimethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.
What is the SMILES notation for acetic acid;5-(thiophen-2-ylmethylidene)-2-(3,4,5-trimethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The canonical SMILES for acetic acid;5-(thiophen-2-ylmethylidene)-2-(3,4,5-trimethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is CC(=O)O.COc1cc(-c2nc3sc(=Cc4cccs4)c(=O)n3n2)cc(OC)c1OC.
What is the InChIKey of acetic acid;5-(thiophen-2-ylmethylidene)-2-(3,4,5-trimethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The InChIKey is NXSKBBXGVYXBOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O4S2.C2H4O2/c1-23-12-7-10(8-13(24-2)15(12)25-3)16-19-18-21(20-16)17(22)14(27-18)9-11-5-4-6-26-11;1-2(3)4/h4-9H,1-3H3;1H3,(H,3,4).
What are the key properties of acetic acid;5-(thiophen-2-ylmethylidene)-2-(3,4,5-trimethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
acetic acid;5-(thiophen-2-ylmethylidene)-2-(3,4,5-trimethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 461.52 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;5-(thiophen-2-ylmethylidene)-2-(3,4,5-trimethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 75095189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).