3-(3-imidazol-1-ylpropyl)-1,3-benzothiazol-2-one

C13H13N3OS — CID 118733133

IUPAC3-(3-imidazol-1-ylpropyl)-1,3-benzothiazol-2-one
SMILESO=c1sc2ccccc2n1CCCn1ccnc1
InChIInChI=1S/C13H13N3OS/c17-13-16(8-3-7-15-9-6-14-10-15)11-4-1-2-5-12(11)18-13/h1-2,4-6,9-10H,3,7-8H2
InChIKeyRIDHTHBFYPJNCI-UHFFFAOYSA-N
MW259.33 g/mol
LogP2.35
Rot. Bonds4

About 3-(3-imidazol-1-ylpropyl)-1,3-benzothiazol-2-one

3-(3-imidazol-1-ylpropyl)-1,3-benzothiazol-2-one (PubChem CID 118733133) has the molecular formula C13H13N3OS and a molecular weight of 259.33 g/mol. Its IUPAC name is 3-(3-imidazol-1-ylpropyl)-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-(3-imidazol-1-ylpropyl)-1,3-benzothiazol-2-one
PubChem CID118733133
Molecular FormulaC13H13N3OS
Molecular Weight259.33 g/mol
Exact Mass259.08
IUPAC Name3-(3-imidazol-1-ylpropyl)-1,3-benzothiazol-2-one
SMILESO=c1sc2ccccc2n1CCCn1ccnc1
InChIInChI=1S/C13H13N3OS/c17-13-16(8-3-7-15-9-6-14-10-15)11-4-1-2-5-12(11)18-13/h1-2,4-6,9-10H,3,7-8H2
InChIKeyRIDHTHBFYPJNCI-UHFFFAOYSA-N
XLogP2.35
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-imidazol-1-ylpropyl)-1,3-benzothiazol-2-one?
The IUPAC name of 3-(3-imidazol-1-ylpropyl)-1,3-benzothiazol-2-one (CID 118733133) is 3-(3-imidazol-1-ylpropyl)-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-(3-imidazol-1-ylpropyl)-1,3-benzothiazol-2-one?
The canonical SMILES for 3-(3-imidazol-1-ylpropyl)-1,3-benzothiazol-2-one is O=c1sc2ccccc2n1CCCn1ccnc1.
What is the InChIKey of 3-(3-imidazol-1-ylpropyl)-1,3-benzothiazol-2-one?
The InChIKey is RIDHTHBFYPJNCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3OS/c17-13-16(8-3-7-15-9-6-14-10-15)11-4-1-2-5-12(11)18-13/h1-2,4-6,9-10H,3,7-8H2.
What are the key properties of 3-(3-imidazol-1-ylpropyl)-1,3-benzothiazol-2-one?
3-(3-imidazol-1-ylpropyl)-1,3-benzothiazol-2-one has a molecular weight of 259.33 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-imidazol-1-ylpropyl)-1,3-benzothiazol-2-one is sourced from PubChem (CID 118733133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).