[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] 4-(1,3-benzothiazol-2-yl)butanoate

C23H24N2O3S — CID 7702554

IUPAC[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] 4-(1,3-benzothiazol-2-yl)butanoate
SMILESO=C(CCCc1nc2ccccc2s1)O[C@H](C(=O)N1CCCC1)c1ccccc1
InChIInChI=1S/C23H24N2O3S/c26-21(14-8-13-20-24-18-11-4-5-12-19(18)29-20)28-22(17-9-2-1-3-10-17)23(27)25-15-6-7-16-25/h1-5,9-12,22H,6-8,13-16H2/t22-/m0/s1
InChIKeyLPONRSLTXKNOOQ-QFIPXVFZSA-N
MW408.52 g/mol
LogP4.53
Rot. Bonds7

About [(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] 4-(1,3-benzothiazol-2-yl)butanoate

[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] 4-(1,3-benzothiazol-2-yl)butanoate (PubChem CID 7702554) has the molecular formula C23H24N2O3S and a molecular weight of 408.52 g/mol. Its IUPAC name is [(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] 4-(1,3-benzothiazol-2-yl)butanoate.

Molecular Properties

Compound Name[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] 4-(1,3-benzothiazol-2-yl)butanoate
PubChem CID7702554
Molecular FormulaC23H24N2O3S
Molecular Weight408.52 g/mol
Exact Mass408.15
IUPAC Name[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] 4-(1,3-benzothiazol-2-yl)butanoate
SMILESO=C(CCCc1nc2ccccc2s1)O[C@H](C(=O)N1CCCC1)c1ccccc1
InChIInChI=1S/C23H24N2O3S/c26-21(14-8-13-20-24-18-11-4-5-12-19(18)29-20)28-22(17-9-2-1-3-10-17)23(27)25-15-6-7-16-25/h1-5,9-12,22H,6-8,13-16H2/t22-/m0/s1
InChIKeyLPONRSLTXKNOOQ-QFIPXVFZSA-N
XLogP4.53
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 7702564
3-(1,3-benzothiazol-2-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 60629326
1-phenylethyl 3-(1,3-benzothiazol-2-yl)propanoate
CID 78761188
(3R)-1-[4-(1,3-benzothiazol-2-yl)butanoyl]pyrrolidine-3-carboxylic acid
CID 125149514
[1-(benzylamino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 55320336
1-[4-(1,3-benzothiazol-2-yl)butanoyl]piperidin-4-one
CID 4875623
1-[4-[3-(1,3-benzothiazol-2-yl)propanoyl]piperazin-1-yl]-2-methylpropan-1-one
CID 51151486
methyl 5-(1,3-benzothiazol-2-yl)pentanoate
CID 18002644
[2-oxo-2-(propan-2-ylamino)ethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 2498981
(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate
CID 43027221
4-(1,3-benzothiazol-2-yl)-N-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]butanamide
CID 55639678
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 3881152

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] 4-(1,3-benzothiazol-2-yl)butanoate?
The IUPAC name of [(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] 4-(1,3-benzothiazol-2-yl)butanoate (CID 7702554) is [(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] 4-(1,3-benzothiazol-2-yl)butanoate.
What is the SMILES notation for [(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] 4-(1,3-benzothiazol-2-yl)butanoate?
The canonical SMILES for [(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] 4-(1,3-benzothiazol-2-yl)butanoate is O=C(CCCc1nc2ccccc2s1)O[C@H](C(=O)N1CCCC1)c1ccccc1.
What is the InChIKey of [(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] 4-(1,3-benzothiazol-2-yl)butanoate?
The InChIKey is LPONRSLTXKNOOQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H24N2O3S/c26-21(14-8-13-20-24-18-11-4-5-12-19(18)29-20)28-22(17-9-2-1-3-10-17)23(27)25-15-6-7-16-25/h1-5,9-12,22H,6-8,13-16H2/t22-/m0/s1.
What are the key properties of [(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] 4-(1,3-benzothiazol-2-yl)butanoate?
[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] 4-(1,3-benzothiazol-2-yl)butanoate has a molecular weight of 408.52 g/mol, XLogP of 4.53, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] 4-(1,3-benzothiazol-2-yl)butanoate is sourced from PubChem (CID 7702554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).