acetic acid;pentakis((5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-2-[(E)-2-(4-methoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one)

C112H99N15O22S5 — CID 163330567

IUPACacetic acid;pentakis((5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-2-[(E)-2-(4-methoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one)
SMILESCC(=O)O.COc1ccc(/C=C/c2nc3s/c(=C\c4cc(OC)ccc4OC)c(=O)n3n2)cc1.COc1ccc(/C=C/c2nc3s/c(=C\c4cc(OC)ccc4OC)c(=O)n3n2)cc1.COc1ccc(/C=C/c2nc3s/c(=C\c4cc(OC)ccc4OC)c(=O)n3n2)cc1.COc1ccc(/C=C/c2nc3s/c(=C\c4cc(OC)ccc4OC)c(=O)n3n2)cc1.COc1ccc(/C=C/c2nc3s/c(=C\c4cc(OC)ccc4OC)c(=O)n3n2)cc1
InChIInChI=1S/5C22H19N3O4S.C2H4O2/c5*1-27-16-7-4-14(5-8-16)6-11-20-23-22-25(24-20)21(26)19(30-22)13-15-12-17(28-2)9-10-18(15)29-3;1-2(3)4/h5*4-13H,1-3H3;1H3,(H,3,4)/b5*11-6+,19-13-;
InChIKeyXGPKKEXBVUZMDO-WJJQONBMSA-N
MW2167.44 g/mol
LogP14.57
Rot. Bonds30

About acetic acid;pentakis((5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-2-[(E)-2-(4-methoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one)

acetic acid;pentakis((5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-2-[(E)-2-(4-methoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one) (PubChem CID 163330567) has the molecular formula C112H99N15O22S5 and a molecular weight of 2167.44 g/mol. Its IUPAC name is acetic acid;pentakis((5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-2-[(E)-2-(4-methoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one).

Molecular Properties

Compound Nameacetic acid;pentakis((5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-2-[(E)-2-(4-methoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one)
PubChem CID163330567
Molecular FormulaC112H99N15O22S5
Molecular Weight2167.44 g/mol
Exact Mass2165.57
IUPAC Nameacetic acid;pentakis((5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-2-[(E)-2-(4-methoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one)
SMILESCC(=O)O.COc1ccc(/C=C/c2nc3s/c(=C\c4cc(OC)ccc4OC)c(=O)n3n2)cc1.COc1ccc(/C=C/c2nc3s/c(=C\c4cc(OC)ccc4OC)c(=O)n3n2)cc1.COc1ccc(/C=C/c2nc3s/c(=C\c4cc(OC)ccc4OC)c(=O)n3n2)cc1.COc1ccc(/C=C/c2nc3s/c(=C\c4cc(OC)ccc4OC)c(=O)n3n2)cc1.COc1ccc(/C=C/c2nc3s/c(=C\c4cc(OC)ccc4OC)c(=O)n3n2)cc1
InChIInChI=1S/5C22H19N3O4S.C2H4O2/c5*1-27-16-7-4-14(5-8-16)6-11-20-23-22-25(24-20)21(26)19(30-22)13-15-12-17(28-2)9-10-18(15)29-3;1-2(3)4/h5*4-13H,1-3H3;1H3,(H,3,4)/b5*11-6+,19-13-;
InChIKeyXGPKKEXBVUZMDO-WJJQONBMSA-N
XLogP14.57
TPSA412.05 Ų
H-Bond Donors1
H-Bond Acceptors41
Rotatable Bonds30
Heavy Atoms154
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002167.44
LogP ≤ 514.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1041

Analyze acetic acid;pentakis((5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-2-[(E)-2-(4-methoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one) with MolForge

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Related Compounds

(5Z)-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-[(2-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18838065
(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-[(E)-2-(4-methoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18816560
(5Z)-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-[(2-ethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18838068
5-(furan-2-ylmethylidene)-2-[2-(4-methoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3362881
(5Z)-5-[[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-[(E)-2-(4-methoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18818449
(5Z)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-5-[[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18818745
(5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2-[(E)-2-(4-methoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18818451
(5Z)-2-[(E)-2-(4-butoxy-3-methoxyphenyl)ethenyl]-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18821092
(5E)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-5-[(4-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18816548
(5Z)-5-[[3-(3-bromo-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-[(E)-2-phenylethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18818409
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
(5Z)-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18838103

Frequently Asked Questions

What is the IUPAC name of acetic acid;pentakis((5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-2-[(E)-2-(4-methoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one)?
The IUPAC name of acetic acid;pentakis((5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-2-[(E)-2-(4-methoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one) (CID 163330567) is acetic acid;pentakis((5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-2-[(E)-2-(4-methoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one).
What is the SMILES notation for acetic acid;pentakis((5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-2-[(E)-2-(4-methoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one)?
The canonical SMILES for acetic acid;pentakis((5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-2-[(E)-2-(4-methoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one) is CC(=O)O.COc1ccc(/C=C/c2nc3s/c(=C\c4cc(OC)ccc4OC)c(=O)n3n2)cc1.COc1ccc(/C=C/c2nc3s/c(=C\c4cc(OC)ccc4OC)c(=O)n3n2)cc1.COc1ccc(/C=C/c2nc3s/c(=C\c4cc(OC)ccc4OC)c(=O)n3n2)cc1.COc1ccc(/C=C/c2nc3s/c(=C\c4cc(OC)ccc4OC)c(=O)n3n2)cc1.COc1ccc(/C=C/c2nc3s/c(=C\c4cc(OC)ccc4OC)c(=O)n3n2)cc1.
What is the InChIKey of acetic acid;pentakis((5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-2-[(E)-2-(4-methoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one)?
The InChIKey is XGPKKEXBVUZMDO-WJJQONBMSA-N. The full InChI is InChI=1S/5C22H19N3O4S.C2H4O2/c5*1-27-16-7-4-14(5-8-16)6-11-20-23-22-25(24-20)21(26)19(30-22)13-15-12-17(28-2)9-10-18(15)29-3;1-2(3)4/h5*4-13H,1-3H3;1H3,(H,3,4)/b5*11-6+,19-13-;.
What are the key properties of acetic acid;pentakis((5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-2-[(E)-2-(4-methoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one)?
acetic acid;pentakis((5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-2-[(E)-2-(4-methoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one) has a molecular weight of 2167.44 g/mol, XLogP of 14.57, 30 rotatable bonds, 1 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;pentakis((5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-2-[(E)-2-(4-methoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one) is sourced from PubChem (CID 163330567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).