[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(3-phenoxyphenyl)methanone

C24H20N2O2S — CID 25378300

IUPAC[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(3-phenoxyphenyl)methanone
SMILESO=C(c1cccc(Oc2ccccc2)c1)N1CCC[C@H]1c1nc2ccccc2s1
InChIInChI=1S/C24H20N2O2S/c27-24(17-8-6-11-19(16-17)28-18-9-2-1-3-10-18)26-15-7-13-21(26)23-25-20-12-4-5-14-22(20)29-23/h1-6,8-12,14,16,21H,7,13,15H2/t21-/m0/s1
InChIKeyJPENSNKKTSBOHD-NRFANRHFSA-N
MW400.50 g/mol
LogP6.07
Rot. Bonds4

About [(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(3-phenoxyphenyl)methanone

[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(3-phenoxyphenyl)methanone (PubChem CID 25378300) has the molecular formula C24H20N2O2S and a molecular weight of 400.50 g/mol. Its IUPAC name is [(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(3-phenoxyphenyl)methanone.

Molecular Properties

Compound Name[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(3-phenoxyphenyl)methanone
PubChem CID25378300
Molecular FormulaC24H20N2O2S
Molecular Weight400.50 g/mol
Exact Mass400.12
IUPAC Name[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(3-phenoxyphenyl)methanone
SMILESO=C(c1cccc(Oc2ccccc2)c1)N1CCC[C@H]1c1nc2ccccc2s1
InChIInChI=1S/C24H20N2O2S/c27-24(17-8-6-11-19(16-17)28-18-9-2-1-3-10-18)26-15-7-13-21(26)23-25-20-12-4-5-14-22(20)29-23/h1-6,8-12,14,16,21H,7,13,15H2/t21-/m0/s1
InChIKeyJPENSNKKTSBOHD-NRFANRHFSA-N
XLogP6.07
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.50
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(3-phenoxyphenyl)methanone?
The IUPAC name of [(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(3-phenoxyphenyl)methanone (CID 25378300) is [(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(3-phenoxyphenyl)methanone.
What is the SMILES notation for [(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(3-phenoxyphenyl)methanone?
The canonical SMILES for [(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(3-phenoxyphenyl)methanone is O=C(c1cccc(Oc2ccccc2)c1)N1CCC[C@H]1c1nc2ccccc2s1.
What is the InChIKey of [(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(3-phenoxyphenyl)methanone?
The InChIKey is JPENSNKKTSBOHD-NRFANRHFSA-N. The full InChI is InChI=1S/C24H20N2O2S/c27-24(17-8-6-11-19(16-17)28-18-9-2-1-3-10-18)26-15-7-13-21(26)23-25-20-12-4-5-14-22(20)29-23/h1-6,8-12,14,16,21H,7,13,15H2/t21-/m0/s1.
What are the key properties of [(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(3-phenoxyphenyl)methanone?
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(3-phenoxyphenyl)methanone has a molecular weight of 400.50 g/mol, XLogP of 6.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(3-phenoxyphenyl)methanone is sourced from PubChem (CID 25378300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).