2-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-5-methyl-1,2-benzothiazol-3-one

C16H12N2O3S — CID 10662908

IUPAC2-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-5-methyl-1,2-benzothiazol-3-one
SMILESCc1ccc2sn(/N=C/c3ccc4c(c3)OCO4)c(=O)c2c1
InChIInChI=1S/C16H12N2O3S/c1-10-2-5-15-12(6-10)16(19)18(22-15)17-8-11-3-4-13-14(7-11)21-9-20-13/h2-8H,9H2,1H3/b17-8+
InChIKeyOTKQOBXEZXZLSQ-CAOOACKPSA-N
MW312.35 g/mol
LogP2.98
Rot. Bonds2

About 2-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-5-methyl-1,2-benzothiazol-3-one

2-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-5-methyl-1,2-benzothiazol-3-one (PubChem CID 10662908) has the molecular formula C16H12N2O3S and a molecular weight of 312.35 g/mol. Its IUPAC name is 2-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-5-methyl-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-5-methyl-1,2-benzothiazol-3-one
PubChem CID10662908
Molecular FormulaC16H12N2O3S
Molecular Weight312.35 g/mol
Exact Mass312.06
IUPAC Name2-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-5-methyl-1,2-benzothiazol-3-one
SMILESCc1ccc2sn(/N=C/c3ccc4c(c3)OCO4)c(=O)c2c1
InChIInChI=1S/C16H12N2O3S/c1-10-2-5-15-12(6-10)16(19)18(22-15)17-8-11-3-4-13-14(7-11)21-9-20-13/h2-8H,9H2,1H3/b17-8+
InChIKeyOTKQOBXEZXZLSQ-CAOOACKPSA-N
XLogP2.98
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-5-methyl-1,2-benzothiazol-3-one?
The IUPAC name of 2-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-5-methyl-1,2-benzothiazol-3-one (CID 10662908) is 2-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-5-methyl-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-5-methyl-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-5-methyl-1,2-benzothiazol-3-one is Cc1ccc2sn(/N=C/c3ccc4c(c3)OCO4)c(=O)c2c1.
What is the InChIKey of 2-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-5-methyl-1,2-benzothiazol-3-one?
The InChIKey is OTKQOBXEZXZLSQ-CAOOACKPSA-N. The full InChI is InChI=1S/C16H12N2O3S/c1-10-2-5-15-12(6-10)16(19)18(22-15)17-8-11-3-4-13-14(7-11)21-9-20-13/h2-8H,9H2,1H3/b17-8+.
What are the key properties of 2-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-5-methyl-1,2-benzothiazol-3-one?
2-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-5-methyl-1,2-benzothiazol-3-one has a molecular weight of 312.35 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-5-methyl-1,2-benzothiazol-3-one is sourced from PubChem (CID 10662908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).