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

C15H10N2O3S — CID 10851610

IUPAC2-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1,2-benzothiazol-3-one
SMILESO=c1c2ccccc2sn1/N=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C15H10N2O3S/c18-15-11-3-1-2-4-14(11)21-17(15)16-8-10-5-6-12-13(7-10)20-9-19-12/h1-8H,9H2/b16-8+
InChIKeyCTMMMXSAPJQMAI-LZYBPNLTSA-N
MW298.32 g/mol
LogP2.67
Rot. Bonds2

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

2-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1,2-benzothiazol-3-one (PubChem CID 10851610) has the molecular formula C15H10N2O3S and a molecular weight of 298.32 g/mol. Its IUPAC name is 2-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1,2-benzothiazol-3-one
PubChem CID10851610
Molecular FormulaC15H10N2O3S
Molecular Weight298.32 g/mol
Exact Mass298.04
IUPAC Name2-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1,2-benzothiazol-3-one
SMILESO=c1c2ccccc2sn1/N=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C15H10N2O3S/c18-15-11-3-1-2-4-14(11)21-17(15)16-8-10-5-6-12-13(7-10)20-9-19-12/h1-8H,9H2/b16-8+
InChIKeyCTMMMXSAPJQMAI-LZYBPNLTSA-N
XLogP2.67
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 52.67
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]-1,2-benzothiazol-3-one?
The IUPAC name of 2-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1,2-benzothiazol-3-one (CID 10851610) is 2-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1,2-benzothiazol-3-one is O=c1c2ccccc2sn1/N=C/c1ccc2c(c1)OCO2.
What is the InChIKey of 2-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1,2-benzothiazol-3-one?
The InChIKey is CTMMMXSAPJQMAI-LZYBPNLTSA-N. The full InChI is InChI=1S/C15H10N2O3S/c18-15-11-3-1-2-4-14(11)21-17(15)16-8-10-5-6-12-13(7-10)20-9-19-12/h1-8H,9H2/b16-8+.
What are the key properties of 2-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1,2-benzothiazol-3-one?
2-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1,2-benzothiazol-3-one has a molecular weight of 298.32 g/mol, XLogP of 2.67, 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]-1,2-benzothiazol-3-one is sourced from PubChem (CID 10851610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).