(3S)-3-[3-(1,3-benzothiazol-2-yl)-3-oxopropyl]pyrrolidin-2-one

C14H14N2O2S — CID 170307610

IUPAC(3S)-3-[3-(1,3-benzothiazol-2-yl)-3-oxopropyl]pyrrolidin-2-one
SMILESO=C(CC[C@H]1CCNC1=O)c1nc2ccccc2s1
InChIInChI=1S/C14H14N2O2S/c17-11(6-5-9-7-8-15-13(9)18)14-16-10-3-1-2-4-12(10)19-14/h1-4,9H,5-8H2,(H,15,18)/t9-/m0/s1
InChIKeyYTTSNNNDXNNLQP-VIFPVBQESA-N
MW274.34 g/mol
LogP2.40
Rot. Bonds4

About (3S)-3-[3-(1,3-benzothiazol-2-yl)-3-oxopropyl]pyrrolidin-2-one

(3S)-3-[3-(1,3-benzothiazol-2-yl)-3-oxopropyl]pyrrolidin-2-one (PubChem CID 170307610) has the molecular formula C14H14N2O2S and a molecular weight of 274.34 g/mol. Its IUPAC name is (3S)-3-[3-(1,3-benzothiazol-2-yl)-3-oxopropyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-[3-(1,3-benzothiazol-2-yl)-3-oxopropyl]pyrrolidin-2-one
PubChem CID170307610
Molecular FormulaC14H14N2O2S
Molecular Weight274.34 g/mol
Exact Mass274.08
IUPAC Name(3S)-3-[3-(1,3-benzothiazol-2-yl)-3-oxopropyl]pyrrolidin-2-one
SMILESO=C(CC[C@H]1CCNC1=O)c1nc2ccccc2s1
InChIInChI=1S/C14H14N2O2S/c17-11(6-5-9-7-8-15-13(9)18)14-16-10-3-1-2-4-12(10)19-14/h1-4,9H,5-8H2,(H,15,18)/t9-/m0/s1
InChIKeyYTTSNNNDXNNLQP-VIFPVBQESA-N
XLogP2.40
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-oxo-3-phenylpropyl)pyrrolidin-2-one
CID 59078984
1-(1,3-benzothiazol-2-yl)-3-(1-benzylpiperidin-4-yl)propan-1-one
CID 15872236
2-(azepan-2-yl)-1-(1,3-benzothiazol-2-yl)ethanone
CID 79537658
3-(3-oxobutyl)pyrrolidin-2-one
CID 82416368
1-(1,3-benzothiazol-2-yl)heptan-1-one
CID 166523778
1-(1,3-benzothiazol-2-yl)pentan-1-one;formaldehyde
CID 143934756
N-[(2R)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-5-[(2R)-oxolane-2-carbonyl]-5-azaspiro[2.4]heptane-6-carboxamide
CID 169304154
(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[2-(4-methoxyphenoxy)acetyl]amino]-4-methylpentanamide
CID 71739978
(2R)-2-[[(2R)-2-[(2-anilinoacetyl)amino]-3-methylbutanoyl]amino]-N-[(2R)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-methylpentanamide
CID 162533725
N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1H-indole-3-carboxamide
CID 72708469
(2R)-N-[(2R)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-methyl-2-[[(2R)-3-methyl-2-[(2-phenoxyacetyl)amino]butanoyl]amino]pentanamide
CID 162533593
benzyl N-[(2S)-1-[[(2R)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 71508332

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-(1,3-benzothiazol-2-yl)-3-oxopropyl]pyrrolidin-2-one?
The IUPAC name of (3S)-3-[3-(1,3-benzothiazol-2-yl)-3-oxopropyl]pyrrolidin-2-one (CID 170307610) is (3S)-3-[3-(1,3-benzothiazol-2-yl)-3-oxopropyl]pyrrolidin-2-one.
What is the SMILES notation for (3S)-3-[3-(1,3-benzothiazol-2-yl)-3-oxopropyl]pyrrolidin-2-one?
The canonical SMILES for (3S)-3-[3-(1,3-benzothiazol-2-yl)-3-oxopropyl]pyrrolidin-2-one is O=C(CC[C@H]1CCNC1=O)c1nc2ccccc2s1.
What is the InChIKey of (3S)-3-[3-(1,3-benzothiazol-2-yl)-3-oxopropyl]pyrrolidin-2-one?
The InChIKey is YTTSNNNDXNNLQP-VIFPVBQESA-N. The full InChI is InChI=1S/C14H14N2O2S/c17-11(6-5-9-7-8-15-13(9)18)14-16-10-3-1-2-4-12(10)19-14/h1-4,9H,5-8H2,(H,15,18)/t9-/m0/s1.
What are the key properties of (3S)-3-[3-(1,3-benzothiazol-2-yl)-3-oxopropyl]pyrrolidin-2-one?
(3S)-3-[3-(1,3-benzothiazol-2-yl)-3-oxopropyl]pyrrolidin-2-one has a molecular weight of 274.34 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-(1,3-benzothiazol-2-yl)-3-oxopropyl]pyrrolidin-2-one is sourced from PubChem (CID 170307610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).