3-[2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-thiazol-4-yl]-8-methoxychromen-2-one

C23H15N3O6S — CID 46395038

IUPAC3-[2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-thiazol-4-yl]-8-methoxychromen-2-one
SMILESCOc1cccc2cc(-c3csc(Cc4nc(-c5ccc6c(c5)OCO6)no4)n3)c(=O)oc12
InChIInChI=1S/C23H15N3O6S/c1-28-17-4-2-3-12-7-14(23(27)31-21(12)17)15-10-33-20(24-15)9-19-25-22(26-32-19)13-5-6-16-18(8-13)30-11-29-16/h2-8,10H,9,11H2,1H3
InChIKeyWVQUXHIBDOJXNI-UHFFFAOYSA-N
MW461.46 g/mol
LogP4.29
Rot. Bonds5

About 3-[2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-thiazol-4-yl]-8-methoxychromen-2-one

3-[2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-thiazol-4-yl]-8-methoxychromen-2-one (PubChem CID 46395038) has the molecular formula C23H15N3O6S and a molecular weight of 461.46 g/mol. Its IUPAC name is 3-[2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-thiazol-4-yl]-8-methoxychromen-2-one.

Molecular Properties

Compound Name3-[2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-thiazol-4-yl]-8-methoxychromen-2-one
PubChem CID46395038
Molecular FormulaC23H15N3O6S
Molecular Weight461.46 g/mol
Exact Mass461.07
IUPAC Name3-[2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-thiazol-4-yl]-8-methoxychromen-2-one
SMILESCOc1cccc2cc(-c3csc(Cc4nc(-c5ccc6c(c5)OCO6)no4)n3)c(=O)oc12
InChIInChI=1S/C23H15N3O6S/c1-28-17-4-2-3-12-7-14(23(27)31-21(12)17)15-10-33-20(24-15)9-19-25-22(26-32-19)13-5-6-16-18(8-13)30-11-29-16/h2-8,10H,9,11H2,1H3
InChIKeyWVQUXHIBDOJXNI-UHFFFAOYSA-N
XLogP4.29
TPSA109.71 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.46
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze 3-[2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-thiazol-4-yl]-8-methoxychromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-thiazol-4-yl]-8-methoxychromen-2-one?
The IUPAC name of 3-[2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-thiazol-4-yl]-8-methoxychromen-2-one (CID 46395038) is 3-[2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-thiazol-4-yl]-8-methoxychromen-2-one.
What is the SMILES notation for 3-[2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-thiazol-4-yl]-8-methoxychromen-2-one?
The canonical SMILES for 3-[2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-thiazol-4-yl]-8-methoxychromen-2-one is COc1cccc2cc(-c3csc(Cc4nc(-c5ccc6c(c5)OCO6)no4)n3)c(=O)oc12.
What is the InChIKey of 3-[2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-thiazol-4-yl]-8-methoxychromen-2-one?
The InChIKey is WVQUXHIBDOJXNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15N3O6S/c1-28-17-4-2-3-12-7-14(23(27)31-21(12)17)15-10-33-20(24-15)9-19-25-22(26-32-19)13-5-6-16-18(8-13)30-11-29-16/h2-8,10H,9,11H2,1H3.
What are the key properties of 3-[2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-thiazol-4-yl]-8-methoxychromen-2-one?
3-[2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-thiazol-4-yl]-8-methoxychromen-2-one has a molecular weight of 461.46 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-thiazol-4-yl]-8-methoxychromen-2-one is sourced from PubChem (CID 46395038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).