(6-hydroxy-1,3-benzothiazol-2-yl)-(2-nitrophenyl)methanone

C14H8N2O4S — CID 54495460

IUPAC(6-hydroxy-1,3-benzothiazol-2-yl)-(2-nitrophenyl)methanone
SMILESO=C(c1nc2ccc(O)cc2s1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H8N2O4S/c17-8-5-6-10-12(7-8)21-14(15-10)13(18)9-3-1-2-4-11(9)16(19)20/h1-7,17H
InChIKeyXYTOOHZRACTVGW-UHFFFAOYSA-N
MW300.30 g/mol
LogP3.14
Rot. Bonds3

About (6-hydroxy-1,3-benzothiazol-2-yl)-(2-nitrophenyl)methanone

(6-hydroxy-1,3-benzothiazol-2-yl)-(2-nitrophenyl)methanone (PubChem CID 54495460) has the molecular formula C14H8N2O4S and a molecular weight of 300.30 g/mol. Its IUPAC name is (6-hydroxy-1,3-benzothiazol-2-yl)-(2-nitrophenyl)methanone.

Molecular Properties

Compound Name(6-hydroxy-1,3-benzothiazol-2-yl)-(2-nitrophenyl)methanone
PubChem CID54495460
Molecular FormulaC14H8N2O4S
Molecular Weight300.30 g/mol
Exact Mass300.02
IUPAC Name(6-hydroxy-1,3-benzothiazol-2-yl)-(2-nitrophenyl)methanone
SMILESO=C(c1nc2ccc(O)cc2s1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H8N2O4S/c17-8-5-6-10-12(7-8)21-14(15-10)13(18)9-3-1-2-4-11(9)16(19)20/h1-7,17H
InChIKeyXYTOOHZRACTVGW-UHFFFAOYSA-N
XLogP3.14
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.30
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (6-hydroxy-1,3-benzothiazol-2-yl)-(2-nitrophenyl)methanone 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 (6-hydroxy-1,3-benzothiazol-2-yl)-(2-nitrophenyl)methanone?
The IUPAC name of (6-hydroxy-1,3-benzothiazol-2-yl)-(2-nitrophenyl)methanone (CID 54495460) is (6-hydroxy-1,3-benzothiazol-2-yl)-(2-nitrophenyl)methanone.
What is the SMILES notation for (6-hydroxy-1,3-benzothiazol-2-yl)-(2-nitrophenyl)methanone?
The canonical SMILES for (6-hydroxy-1,3-benzothiazol-2-yl)-(2-nitrophenyl)methanone is O=C(c1nc2ccc(O)cc2s1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of (6-hydroxy-1,3-benzothiazol-2-yl)-(2-nitrophenyl)methanone?
The InChIKey is XYTOOHZRACTVGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N2O4S/c17-8-5-6-10-12(7-8)21-14(15-10)13(18)9-3-1-2-4-11(9)16(19)20/h1-7,17H.
What are the key properties of (6-hydroxy-1,3-benzothiazol-2-yl)-(2-nitrophenyl)methanone?
(6-hydroxy-1,3-benzothiazol-2-yl)-(2-nitrophenyl)methanone has a molecular weight of 300.30 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-hydroxy-1,3-benzothiazol-2-yl)-(2-nitrophenyl)methanone is sourced from PubChem (CID 54495460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).