4-azido-2-benzyl-6-nitro-1-oxo-1,2-benzothiazol-3-one

C14H9N5O4S — CID 5368258

IUPAC4-azido-2-benzyl-6-nitro-1-oxo-1,2-benzothiazol-3-one
SMILES[N-]=[N+]=Nc1cc([N+](=O)[O-])cc2c1C(=O)N(Cc1ccccc1)S2=O
InChIInChI=1S/C14H9N5O4S/c15-17-16-11-6-10(19(21)22)7-12-13(11)14(20)18(24(12)23)8-9-4-2-1-3-5-9/h1-7H,8H2
InChIKeyVTERQTXNYMKNAR-UHFFFAOYSA-N
MW343.32 g/mol
LogP3.22
Rot. Bonds4

About 4-azido-2-benzyl-6-nitro-1-oxo-1,2-benzothiazol-3-one

4-azido-2-benzyl-6-nitro-1-oxo-1,2-benzothiazol-3-one (PubChem CID 5368258) has the molecular formula C14H9N5O4S and a molecular weight of 343.32 g/mol. Its IUPAC name is 4-azido-2-benzyl-6-nitro-1-oxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name4-azido-2-benzyl-6-nitro-1-oxo-1,2-benzothiazol-3-one
PubChem CID5368258
Molecular FormulaC14H9N5O4S
Molecular Weight343.32 g/mol
Exact Mass343.04
IUPAC Name4-azido-2-benzyl-6-nitro-1-oxo-1,2-benzothiazol-3-one
SMILES[N-]=[N+]=Nc1cc([N+](=O)[O-])cc2c1C(=O)N(Cc1ccccc1)S2=O
InChIInChI=1S/C14H9N5O4S/c15-17-16-11-6-10(19(21)22)7-12-13(11)14(20)18(24(12)23)8-9-4-2-1-3-5-9/h1-7H,8H2
InChIKeyVTERQTXNYMKNAR-UHFFFAOYSA-N
XLogP3.22
TPSA129.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.32
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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 4-azido-2-benzyl-6-nitro-1-oxo-1,2-benzothiazol-3-one?
The IUPAC name of 4-azido-2-benzyl-6-nitro-1-oxo-1,2-benzothiazol-3-one (CID 5368258) is 4-azido-2-benzyl-6-nitro-1-oxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 4-azido-2-benzyl-6-nitro-1-oxo-1,2-benzothiazol-3-one?
The canonical SMILES for 4-azido-2-benzyl-6-nitro-1-oxo-1,2-benzothiazol-3-one is [N-]=[N+]=Nc1cc([N+](=O)[O-])cc2c1C(=O)N(Cc1ccccc1)S2=O.
What is the InChIKey of 4-azido-2-benzyl-6-nitro-1-oxo-1,2-benzothiazol-3-one?
The InChIKey is VTERQTXNYMKNAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N5O4S/c15-17-16-11-6-10(19(21)22)7-12-13(11)14(20)18(24(12)23)8-9-4-2-1-3-5-9/h1-7H,8H2.
What are the key properties of 4-azido-2-benzyl-6-nitro-1-oxo-1,2-benzothiazol-3-one?
4-azido-2-benzyl-6-nitro-1-oxo-1,2-benzothiazol-3-one has a molecular weight of 343.32 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azido-2-benzyl-6-nitro-1-oxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 5368258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).