(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 4-phenylbenzoate

C24H20N2O2S — CID 16873917

IUPAC(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 4-phenylbenzoate
SMILESO=C(Oc1ccc2nc(N3CCCC3)sc2c1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C24H20N2O2S/c27-23(19-10-8-18(9-11-19)17-6-2-1-3-7-17)28-20-12-13-21-22(16-20)29-24(25-21)26-14-4-5-15-26/h1-3,6-13,16H,4-5,14-15H2
InChIKeyPUTPYUZKEQYEPY-UHFFFAOYSA-N
MW400.50 g/mol
LogP5.78
Rot. Bonds4

About (2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 4-phenylbenzoate

(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 4-phenylbenzoate (PubChem CID 16873917) has the molecular formula C24H20N2O2S and a molecular weight of 400.50 g/mol. Its IUPAC name is (2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 4-phenylbenzoate.

Molecular Properties

Compound Name(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 4-phenylbenzoate
PubChem CID16873917
Molecular FormulaC24H20N2O2S
Molecular Weight400.50 g/mol
Exact Mass400.12
IUPAC Name(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 4-phenylbenzoate
SMILESO=C(Oc1ccc2nc(N3CCCC3)sc2c1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C24H20N2O2S/c27-23(19-10-8-18(9-11-19)17-6-2-1-3-7-17)28-20-12-13-21-22(16-20)29-24(25-21)26-14-4-5-15-26/h1-3,6-13,16H,4-5,14-15H2
InChIKeyPUTPYUZKEQYEPY-UHFFFAOYSA-N
XLogP5.78
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.50
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 4-acetylbenzoate
CID 8611178
(2-piperidin-1-yl-1,3-benzothiazol-6-yl) 4-chlorobenzoate
CID 8610906
(2-piperidin-1-yl-1,3-benzothiazol-6-yl) 4-bromobenzoate
CID 16873922
[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-benzylbenzoate
CID 16874090
[2-(4-phenylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-benzylbenzoate
CID 43981608
(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 4-[benzyl(methyl)sulfamoyl]benzoate
CID 16955542
[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-chlorobenzoate
CID 8610919
2-pyrrolidin-1-yl-1,3-benzothiazole-6-carboxylic acid
CID 53212651
[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 16873960
(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 2-oxochromene-3-carboxylate
CID 8611372
[2-(4-ethylpiperazin-4-ium-1-yl)-1,3-benzothiazol-6-yl] 4-acetylbenzoate
CID 8611185
(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 4-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 16874096

Frequently Asked Questions

What is the IUPAC name of (2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 4-phenylbenzoate?
The IUPAC name of (2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 4-phenylbenzoate (CID 16873917) is (2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 4-phenylbenzoate.
What is the SMILES notation for (2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 4-phenylbenzoate?
The canonical SMILES for (2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 4-phenylbenzoate is O=C(Oc1ccc2nc(N3CCCC3)sc2c1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of (2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 4-phenylbenzoate?
The InChIKey is PUTPYUZKEQYEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O2S/c27-23(19-10-8-18(9-11-19)17-6-2-1-3-7-17)28-20-12-13-21-22(16-20)29-24(25-21)26-14-4-5-15-26/h1-3,6-13,16H,4-5,14-15H2.
What are the key properties of (2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 4-phenylbenzoate?
(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 4-phenylbenzoate has a molecular weight of 400.50 g/mol, XLogP of 5.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 4-phenylbenzoate is sourced from PubChem (CID 16873917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).