2-(1,3-benzodioxol-5-yl)-2,3-dihydro-[1,3]thiazino[3,2-a]benzimidazol-4-one

C17H12N2O3S — CID 3235677

IUPAC2-(1,3-benzodioxol-5-yl)-2,3-dihydro-[1,3]thiazino[3,2-a]benzimidazol-4-one
SMILESO=C1CC(c2ccc3c(c2)OCO3)Sc2nc3ccccc3n21
InChIInChI=1S/C17H12N2O3S/c20-16-8-15(10-5-6-13-14(7-10)22-9-21-13)23-17-18-11-3-1-2-4-12(11)19(16)17/h1-7,15H,8-9H2
InChIKeyAJFGMSMHTDAJIZ-UHFFFAOYSA-N
MW324.36 g/mol
LogP3.64
Rot. Bonds1

About 2-(1,3-benzodioxol-5-yl)-2,3-dihydro-[1,3]thiazino[3,2-a]benzimidazol-4-one

2-(1,3-benzodioxol-5-yl)-2,3-dihydro-[1,3]thiazino[3,2-a]benzimidazol-4-one (PubChem CID 3235677) has the molecular formula C17H12N2O3S and a molecular weight of 324.36 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-2,3-dihydro-[1,3]thiazino[3,2-a]benzimidazol-4-one.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-2,3-dihydro-[1,3]thiazino[3,2-a]benzimidazol-4-one
PubChem CID3235677
Molecular FormulaC17H12N2O3S
Molecular Weight324.36 g/mol
Exact Mass324.06
IUPAC Name2-(1,3-benzodioxol-5-yl)-2,3-dihydro-[1,3]thiazino[3,2-a]benzimidazol-4-one
SMILESO=C1CC(c2ccc3c(c2)OCO3)Sc2nc3ccccc3n21
InChIInChI=1S/C17H12N2O3S/c20-16-8-15(10-5-6-13-14(7-10)22-9-21-13)23-17-18-11-3-1-2-4-12(11)19(16)17/h1-7,15H,8-9H2
InChIKeyAJFGMSMHTDAJIZ-UHFFFAOYSA-N
XLogP3.64
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-2,3-dihydro-[1,3]thiazino[3,2-a]benzimidazol-4-one?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-2,3-dihydro-[1,3]thiazino[3,2-a]benzimidazol-4-one (CID 3235677) is 2-(1,3-benzodioxol-5-yl)-2,3-dihydro-[1,3]thiazino[3,2-a]benzimidazol-4-one.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-2,3-dihydro-[1,3]thiazino[3,2-a]benzimidazol-4-one?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-2,3-dihydro-[1,3]thiazino[3,2-a]benzimidazol-4-one is O=C1CC(c2ccc3c(c2)OCO3)Sc2nc3ccccc3n21.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-2,3-dihydro-[1,3]thiazino[3,2-a]benzimidazol-4-one?
The InChIKey is AJFGMSMHTDAJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O3S/c20-16-8-15(10-5-6-13-14(7-10)22-9-21-13)23-17-18-11-3-1-2-4-12(11)19(16)17/h1-7,15H,8-9H2.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-2,3-dihydro-[1,3]thiazino[3,2-a]benzimidazol-4-one?
2-(1,3-benzodioxol-5-yl)-2,3-dihydro-[1,3]thiazino[3,2-a]benzimidazol-4-one has a molecular weight of 324.36 g/mol, XLogP of 3.64, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-2,3-dihydro-[1,3]thiazino[3,2-a]benzimidazol-4-one is sourced from PubChem (CID 3235677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).