[2-(1,3-benzothiazol-2-yl)phenyl] 2-diphenylphosphanylbenzoate

C32H22NO2PS — CID 122207005

IUPAC[2-(1,3-benzothiazol-2-yl)phenyl] 2-diphenylphosphanylbenzoate
SMILESO=C(Oc1ccccc1-c1nc2ccccc2s1)c1ccccc1P(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H22NO2PS/c34-32(35-28-20-10-7-17-25(28)31-33-27-19-9-12-22-30(27)37-31)26-18-8-11-21-29(26)36(23-13-3-1-4-14-23)24-15-5-2-6-16-24/h1-22H
InChIKeyHRBRSSGSYMZFOB-UHFFFAOYSA-N
MW515.57 g/mol
LogP6.94
Rot. Bonds6

About [2-(1,3-benzothiazol-2-yl)phenyl] 2-diphenylphosphanylbenzoate

[2-(1,3-benzothiazol-2-yl)phenyl] 2-diphenylphosphanylbenzoate (PubChem CID 122207005) has the molecular formula C32H22NO2PS and a molecular weight of 515.57 g/mol. Its IUPAC name is [2-(1,3-benzothiazol-2-yl)phenyl] 2-diphenylphosphanylbenzoate.

Molecular Properties

Compound Name[2-(1,3-benzothiazol-2-yl)phenyl] 2-diphenylphosphanylbenzoate
PubChem CID122207005
Molecular FormulaC32H22NO2PS
Molecular Weight515.57 g/mol
Exact Mass515.11
IUPAC Name[2-(1,3-benzothiazol-2-yl)phenyl] 2-diphenylphosphanylbenzoate
SMILESO=C(Oc1ccccc1-c1nc2ccccc2s1)c1ccccc1P(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H22NO2PS/c34-32(35-28-20-10-7-17-25(28)31-33-27-19-9-12-22-30(27)37-31)26-18-8-11-21-29(26)36(23-13-3-1-4-14-23)24-15-5-2-6-16-24/h1-22H
InChIKeyHRBRSSGSYMZFOB-UHFFFAOYSA-N
XLogP6.94
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.57
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [2-(1,3-benzothiazol-2-yl)phenyl] 2-diphenylphosphanylbenzoate with MolForge

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

Launch Full Analysis

Related Compounds

[2-(1,3-benzothiazol-2-yl)phenyl] 2-ethoxypyridine-3-carboxylate
CID 7936346
[2-(1,3-benzothiazol-2-yl)phenyl] 2-phenylacetate
CID 7936333
[2-(1,3-benzothiazol-2-yl)phenyl] naphthalene-2-carboxylate
CID 7936337
[2-(1,3-benzothiazol-2-yl)phenyl] 2-acetamido-1,3-thiazole-4-carboxylate
CID 75404025
[2-(1,3-benzothiazol-2-yl)phenyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 8897195
[2-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate
CID 58291241
2-oxopropyl 2-(1,3-benzothiazol-2-yl)benzoate
CID 2581641
2-[2-(1,3-benzothiazol-2-yl)phenoxy]-2-fluoroacetic acid
CID 79357409
2-[6-(2-diphenylphosphanylbenzoyl)oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 146168249
quinolin-8-yl 2-(1,3-benzothiazol-2-yl)pyridine-3-carboxylate
CID 18858955
[2-(1,3-benzothiazol-2-yl)phenyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 7718933
[2-(1,3-benzothiazol-2-yl)phenoxy]-trimethylsilane
CID 170680401

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzothiazol-2-yl)phenyl] 2-diphenylphosphanylbenzoate?
The IUPAC name of [2-(1,3-benzothiazol-2-yl)phenyl] 2-diphenylphosphanylbenzoate (CID 122207005) is [2-(1,3-benzothiazol-2-yl)phenyl] 2-diphenylphosphanylbenzoate.
What is the SMILES notation for [2-(1,3-benzothiazol-2-yl)phenyl] 2-diphenylphosphanylbenzoate?
The canonical SMILES for [2-(1,3-benzothiazol-2-yl)phenyl] 2-diphenylphosphanylbenzoate is O=C(Oc1ccccc1-c1nc2ccccc2s1)c1ccccc1P(c1ccccc1)c1ccccc1.
What is the InChIKey of [2-(1,3-benzothiazol-2-yl)phenyl] 2-diphenylphosphanylbenzoate?
The InChIKey is HRBRSSGSYMZFOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22NO2PS/c34-32(35-28-20-10-7-17-25(28)31-33-27-19-9-12-22-30(27)37-31)26-18-8-11-21-29(26)36(23-13-3-1-4-14-23)24-15-5-2-6-16-24/h1-22H.
What are the key properties of [2-(1,3-benzothiazol-2-yl)phenyl] 2-diphenylphosphanylbenzoate?
[2-(1,3-benzothiazol-2-yl)phenyl] 2-diphenylphosphanylbenzoate has a molecular weight of 515.57 g/mol, XLogP of 6.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzothiazol-2-yl)phenyl] 2-diphenylphosphanylbenzoate is sourced from PubChem (CID 122207005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).