(7Z)-3-(1,3-benzodioxol-5-yl)-7-[(3,4-dimethoxyphenyl)methylidene]-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one

C21H19N3O5S — CID 1038780

IUPAC(7Z)-3-(1,3-benzodioxol-5-yl)-7-[(3,4-dimethoxyphenyl)methylidene]-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
SMILESCOc1ccc(/C=c2\sc3n(c2=O)CN(c2ccc4c(c2)OCO4)CN=3)cc1OC
InChIInChI=1S/C21H19N3O5S/c1-26-15-5-3-13(7-17(15)27-2)8-19-20(25)24-11-23(10-22-21(24)30-19)14-4-6-16-18(9-14)29-12-28-16/h3-9H,10-12H2,1-2H3/b19-8-
InChIKeyBKEICYGFFJUIJC-UWVJOHFNSA-N
MW425.47 g/mol
LogP1.54
Rot. Bonds4

About (7Z)-3-(1,3-benzodioxol-5-yl)-7-[(3,4-dimethoxyphenyl)methylidene]-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one

(7Z)-3-(1,3-benzodioxol-5-yl)-7-[(3,4-dimethoxyphenyl)methylidene]-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one (PubChem CID 1038780) has the molecular formula C21H19N3O5S and a molecular weight of 425.47 g/mol. Its IUPAC name is (7Z)-3-(1,3-benzodioxol-5-yl)-7-[(3,4-dimethoxyphenyl)methylidene]-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one.

Molecular Properties

Compound Name(7Z)-3-(1,3-benzodioxol-5-yl)-7-[(3,4-dimethoxyphenyl)methylidene]-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
PubChem CID1038780
Molecular FormulaC21H19N3O5S
Molecular Weight425.47 g/mol
Exact Mass425.10
IUPAC Name(7Z)-3-(1,3-benzodioxol-5-yl)-7-[(3,4-dimethoxyphenyl)methylidene]-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
SMILESCOc1ccc(/C=c2\sc3n(c2=O)CN(c2ccc4c(c2)OCO4)CN=3)cc1OC
InChIInChI=1S/C21H19N3O5S/c1-26-15-5-3-13(7-17(15)27-2)8-19-20(25)24-11-23(10-22-21(24)30-19)14-4-6-16-18(9-14)29-12-28-16/h3-9H,10-12H2,1-2H3/b19-8-
InChIKeyBKEICYGFFJUIJC-UWVJOHFNSA-N
XLogP1.54
TPSA74.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7Z)-3-(1,3-benzodioxol-5-yl)-7-[(3,4-dimethoxyphenyl)methylidene]-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one?
The IUPAC name of (7Z)-3-(1,3-benzodioxol-5-yl)-7-[(3,4-dimethoxyphenyl)methylidene]-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one (CID 1038780) is (7Z)-3-(1,3-benzodioxol-5-yl)-7-[(3,4-dimethoxyphenyl)methylidene]-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one.
What is the SMILES notation for (7Z)-3-(1,3-benzodioxol-5-yl)-7-[(3,4-dimethoxyphenyl)methylidene]-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one?
The canonical SMILES for (7Z)-3-(1,3-benzodioxol-5-yl)-7-[(3,4-dimethoxyphenyl)methylidene]-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one is COc1ccc(/C=c2\sc3n(c2=O)CN(c2ccc4c(c2)OCO4)CN=3)cc1OC.
What is the InChIKey of (7Z)-3-(1,3-benzodioxol-5-yl)-7-[(3,4-dimethoxyphenyl)methylidene]-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one?
The InChIKey is BKEICYGFFJUIJC-UWVJOHFNSA-N. The full InChI is InChI=1S/C21H19N3O5S/c1-26-15-5-3-13(7-17(15)27-2)8-19-20(25)24-11-23(10-22-21(24)30-19)14-4-6-16-18(9-14)29-12-28-16/h3-9H,10-12H2,1-2H3/b19-8-.
What are the key properties of (7Z)-3-(1,3-benzodioxol-5-yl)-7-[(3,4-dimethoxyphenyl)methylidene]-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one?
(7Z)-3-(1,3-benzodioxol-5-yl)-7-[(3,4-dimethoxyphenyl)methylidene]-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one has a molecular weight of 425.47 g/mol, XLogP of 1.54, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (7Z)-3-(1,3-benzodioxol-5-yl)-7-[(3,4-dimethoxyphenyl)methylidene]-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one is sourced from PubChem (CID 1038780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).