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

C20H18N2O3S — CID 8611178

IUPAC(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 4-acetylbenzoate
SMILESCC(=O)c1ccc(C(=O)Oc2ccc3nc(N4CCCC4)sc3c2)cc1
InChIInChI=1S/C20H18N2O3S/c1-13(23)14-4-6-15(7-5-14)19(24)25-16-8-9-17-18(12-16)26-20(21-17)22-10-2-3-11-22/h4-9,12H,2-3,10-11H2,1H3
InChIKeyLNCCQPXRMTVDLK-UHFFFAOYSA-N
MW366.44 g/mol
LogP4.32
Rot. Bonds4

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

(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 4-acetylbenzoate (PubChem CID 8611178) has the molecular formula C20H18N2O3S and a molecular weight of 366.44 g/mol. Its IUPAC name is (2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 4-acetylbenzoate.

Molecular Properties

Compound Name(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 4-acetylbenzoate
PubChem CID8611178
Molecular FormulaC20H18N2O3S
Molecular Weight366.44 g/mol
Exact Mass366.10
IUPAC Name(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 4-acetylbenzoate
SMILESCC(=O)c1ccc(C(=O)Oc2ccc3nc(N4CCCC4)sc3c2)cc1
InChIInChI=1S/C20H18N2O3S/c1-13(23)14-4-6-15(7-5-14)19(24)25-16-8-9-17-18(12-16)26-20(21-17)22-10-2-3-11-22/h4-9,12H,2-3,10-11H2,1H3
InChIKeyLNCCQPXRMTVDLK-UHFFFAOYSA-N
XLogP4.32
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(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-ethylpiperazin-4-ium-1-yl)-1,3-benzothiazol-6-yl] 4-acetylbenzoate
CID 8611185
(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 4-phenylbenzoate
CID 16873917
[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-chlorobenzoate
CID 8610919
[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) 4-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 16874096
[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-benzylbenzoate
CID 16874090
(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 4-[benzyl(methyl)sulfamoyl]benzoate
CID 16955542
1-[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl]ethanone
CID 141421140
6-methoxy-2-pyrrolidin-1-yl-1,3-benzothiazole
CID 5205722
2-pyrrolidin-1-yl-1,3-benzothiazole-6-carboxylic acid
CID 53212651

Frequently Asked Questions

What is the IUPAC name of (2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 4-acetylbenzoate?
The IUPAC name of (2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 4-acetylbenzoate (CID 8611178) is (2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 4-acetylbenzoate.
What is the SMILES notation for (2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 4-acetylbenzoate?
The canonical SMILES for (2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 4-acetylbenzoate is CC(=O)c1ccc(C(=O)Oc2ccc3nc(N4CCCC4)sc3c2)cc1.
What is the InChIKey of (2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 4-acetylbenzoate?
The InChIKey is LNCCQPXRMTVDLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3S/c1-13(23)14-4-6-15(7-5-14)19(24)25-16-8-9-17-18(12-16)26-20(21-17)22-10-2-3-11-22/h4-9,12H,2-3,10-11H2,1H3.
What are the key properties of (2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 4-acetylbenzoate?
(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 4-acetylbenzoate has a molecular weight of 366.44 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 4-acetylbenzoate is sourced from PubChem (CID 8611178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).