3-[(3-nitrophenyl)methoxy]-1,2-benzothiazole 1,1-dioxide

C14H10N2O5S — CID 568612

IUPAC3-[(3-nitrophenyl)methoxy]-1,2-benzothiazole 1,1-dioxide
SMILESO=[N+]([O-])c1cccc(COC2=NS(=O)(=O)c3ccccc32)c1
InChIInChI=1S/C14H10N2O5S/c17-16(18)11-5-3-4-10(8-11)9-21-14-12-6-1-2-7-13(12)22(19,20)15-14/h1-8H,9H2
InChIKeyTVLMHFCZPMTSFH-UHFFFAOYSA-N
MW318.31 g/mol
LogP2.26
Rot. Bonds3

About 3-[(3-nitrophenyl)methoxy]-1,2-benzothiazole 1,1-dioxide

3-[(3-nitrophenyl)methoxy]-1,2-benzothiazole 1,1-dioxide (PubChem CID 568612) has the molecular formula C14H10N2O5S and a molecular weight of 318.31 g/mol. Its IUPAC name is 3-[(3-nitrophenyl)methoxy]-1,2-benzothiazole 1,1-dioxide.

Molecular Properties

Compound Name3-[(3-nitrophenyl)methoxy]-1,2-benzothiazole 1,1-dioxide
PubChem CID568612
Molecular FormulaC14H10N2O5S
Molecular Weight318.31 g/mol
Exact Mass318.03
IUPAC Name3-[(3-nitrophenyl)methoxy]-1,2-benzothiazole 1,1-dioxide
SMILESO=[N+]([O-])c1cccc(COC2=NS(=O)(=O)c3ccccc32)c1
InChIInChI=1S/C14H10N2O5S/c17-16(18)11-5-3-4-10(8-11)9-21-14-12-6-1-2-7-13(12)22(19,20)15-14/h1-8H,9H2
InChIKeyTVLMHFCZPMTSFH-UHFFFAOYSA-N
XLogP2.26
TPSA98.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.31
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(3-nitrophenyl)methoxy]-1,2-benzothiazole 1,1-dioxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(3-nitrophenyl)methoxy]-1,2-benzothiazole 1,1-dioxide?
The IUPAC name of 3-[(3-nitrophenyl)methoxy]-1,2-benzothiazole 1,1-dioxide (CID 568612) is 3-[(3-nitrophenyl)methoxy]-1,2-benzothiazole 1,1-dioxide.
What is the SMILES notation for 3-[(3-nitrophenyl)methoxy]-1,2-benzothiazole 1,1-dioxide?
The canonical SMILES for 3-[(3-nitrophenyl)methoxy]-1,2-benzothiazole 1,1-dioxide is O=[N+]([O-])c1cccc(COC2=NS(=O)(=O)c3ccccc32)c1.
What is the InChIKey of 3-[(3-nitrophenyl)methoxy]-1,2-benzothiazole 1,1-dioxide?
The InChIKey is TVLMHFCZPMTSFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O5S/c17-16(18)11-5-3-4-10(8-11)9-21-14-12-6-1-2-7-13(12)22(19,20)15-14/h1-8H,9H2.
What are the key properties of 3-[(3-nitrophenyl)methoxy]-1,2-benzothiazole 1,1-dioxide?
3-[(3-nitrophenyl)methoxy]-1,2-benzothiazole 1,1-dioxide has a molecular weight of 318.31 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-nitrophenyl)methoxy]-1,2-benzothiazole 1,1-dioxide is sourced from PubChem (CID 568612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).