2-[(E)-(4-nitrophenyl)methylideneamino]-1,2-benzothiazol-3-one

C14H9N3O3S — CID 10756551

IUPAC2-[(E)-(4-nitrophenyl)methylideneamino]-1,2-benzothiazol-3-one
SMILESO=c1c2ccccc2sn1/N=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H9N3O3S/c18-14-12-3-1-2-4-13(12)21-16(14)15-9-10-5-7-11(8-6-10)17(19)20/h1-9H/b15-9+
InChIKeyJPOQNKAOIDQYQR-OQLLNIDSSA-N
MW299.31 g/mol
LogP2.85
Rot. Bonds3

About 2-[(E)-(4-nitrophenyl)methylideneamino]-1,2-benzothiazol-3-one

2-[(E)-(4-nitrophenyl)methylideneamino]-1,2-benzothiazol-3-one (PubChem CID 10756551) has the molecular formula C14H9N3O3S and a molecular weight of 299.31 g/mol. Its IUPAC name is 2-[(E)-(4-nitrophenyl)methylideneamino]-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[(E)-(4-nitrophenyl)methylideneamino]-1,2-benzothiazol-3-one
PubChem CID10756551
Molecular FormulaC14H9N3O3S
Molecular Weight299.31 g/mol
Exact Mass299.04
IUPAC Name2-[(E)-(4-nitrophenyl)methylideneamino]-1,2-benzothiazol-3-one
SMILESO=c1c2ccccc2sn1/N=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H9N3O3S/c18-14-12-3-1-2-4-13(12)21-16(14)15-9-10-5-7-11(8-6-10)17(19)20/h1-9H/b15-9+
InChIKeyJPOQNKAOIDQYQR-OQLLNIDSSA-N
XLogP2.85
TPSA77.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.31
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(4-nitrophenyl)methylideneamino]-1,2-benzothiazol-3-one?
The IUPAC name of 2-[(E)-(4-nitrophenyl)methylideneamino]-1,2-benzothiazol-3-one (CID 10756551) is 2-[(E)-(4-nitrophenyl)methylideneamino]-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[(E)-(4-nitrophenyl)methylideneamino]-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[(E)-(4-nitrophenyl)methylideneamino]-1,2-benzothiazol-3-one is O=c1c2ccccc2sn1/N=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[(E)-(4-nitrophenyl)methylideneamino]-1,2-benzothiazol-3-one?
The InChIKey is JPOQNKAOIDQYQR-OQLLNIDSSA-N. The full InChI is InChI=1S/C14H9N3O3S/c18-14-12-3-1-2-4-13(12)21-16(14)15-9-10-5-7-11(8-6-10)17(19)20/h1-9H/b15-9+.
What are the key properties of 2-[(E)-(4-nitrophenyl)methylideneamino]-1,2-benzothiazol-3-one?
2-[(E)-(4-nitrophenyl)methylideneamino]-1,2-benzothiazol-3-one has a molecular weight of 299.31 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(4-nitrophenyl)methylideneamino]-1,2-benzothiazol-3-one is sourced from PubChem (CID 10756551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).