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

C14H18N2OS — CID 167845189

IUPAC3-(3-pyrrolidin-1-ylpropyl)-1,3-benzothiazol-2-one
SMILESO=c1sc2ccccc2n1CCCN1CCCC1
InChIInChI=1S/C14H18N2OS/c17-14-16(11-5-10-15-8-3-4-9-15)12-6-1-2-7-13(12)18-14/h1-2,6-7H,3-5,8-11H2
InChIKeyIZPNLSNZWUPERS-UHFFFAOYSA-N
MW262.38 g/mol
LogP2.55
Rot. Bonds4

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

3-(3-pyrrolidin-1-ylpropyl)-1,3-benzothiazol-2-one (PubChem CID 167845189) has the molecular formula C14H18N2OS and a molecular weight of 262.38 g/mol. Its IUPAC name is 3-(3-pyrrolidin-1-ylpropyl)-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-(3-pyrrolidin-1-ylpropyl)-1,3-benzothiazol-2-one
PubChem CID167845189
Molecular FormulaC14H18N2OS
Molecular Weight262.38 g/mol
Exact Mass262.11
IUPAC Name3-(3-pyrrolidin-1-ylpropyl)-1,3-benzothiazol-2-one
SMILESO=c1sc2ccccc2n1CCCN1CCCC1
InChIInChI=1S/C14H18N2OS/c17-14-16(11-5-10-15-8-3-4-9-15)12-6-1-2-7-13(12)18-14/h1-2,6-7H,3-5,8-11H2
InChIKeyIZPNLSNZWUPERS-UHFFFAOYSA-N
XLogP2.55
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-(azepan-1-yl)propyl]-1,3-benzothiazol-2-one;hydrochloride
CID 71818285
3-[5-(azepan-1-yl)pentyl]-1,3-benzothiazol-2-one
CID 71817538
3-[4-(4-phenylpiperidin-1-yl)butyl]-1,3-benzothiazol-2-one
CID 67713059
3-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-1,3-benzothiazol-2-one
CID 21424822
2-(2-oxo-1,3-benzothiazol-3-yl)ethanethiolate
CID 3924477
3-[3-(2-chlorophenoxy)propyl]-1,3-benzothiazol-2-one
CID 3898051
3-[2-(azepan-1-yl)-2-oxoethyl]-1,3-benzothiazol-2-one
CID 807438
3-[6-(azepan-1-yl)hexyl]-6-propanoyl-1,3-benzothiazol-2-one;hydrochloride
CID 71818438
3-[2-(azepan-1-yl)ethyl]-6-benzyl-1,3-benzothiazol-2-one;hydrochloride
CID 25196536
3-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-1,3-benzothiazol-2-one
CID 13374003
3-[2-(azepan-1-yl)ethyl]-6-benzoyl-1,3-benzothiazol-2-one
CID 25196534
3-[3-(2-methylphenoxy)propyl]-1,3-benzothiazol-2-one
CID 3157897

Frequently Asked Questions

What is the IUPAC name of 3-(3-pyrrolidin-1-ylpropyl)-1,3-benzothiazol-2-one?
The IUPAC name of 3-(3-pyrrolidin-1-ylpropyl)-1,3-benzothiazol-2-one (CID 167845189) is 3-(3-pyrrolidin-1-ylpropyl)-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-(3-pyrrolidin-1-ylpropyl)-1,3-benzothiazol-2-one?
The canonical SMILES for 3-(3-pyrrolidin-1-ylpropyl)-1,3-benzothiazol-2-one is O=c1sc2ccccc2n1CCCN1CCCC1.
What is the InChIKey of 3-(3-pyrrolidin-1-ylpropyl)-1,3-benzothiazol-2-one?
The InChIKey is IZPNLSNZWUPERS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2OS/c17-14-16(11-5-10-15-8-3-4-9-15)12-6-1-2-7-13(12)18-14/h1-2,6-7H,3-5,8-11H2.
What are the key properties of 3-(3-pyrrolidin-1-ylpropyl)-1,3-benzothiazol-2-one?
3-(3-pyrrolidin-1-ylpropyl)-1,3-benzothiazol-2-one has a molecular weight of 262.38 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-pyrrolidin-1-ylpropyl)-1,3-benzothiazol-2-one is sourced from PubChem (CID 167845189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).