[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(5-chloro-1-benzofuran-2-yl)methanone

C20H15ClN2O2S — CID 9400529

IUPAC[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(5-chloro-1-benzofuran-2-yl)methanone
SMILESO=C(c1cc2cc(Cl)ccc2o1)N1CCC[C@H]1c1nc2ccccc2s1
InChIInChI=1S/C20H15ClN2O2S/c21-13-7-8-16-12(10-13)11-17(25-16)20(24)23-9-3-5-15(23)19-22-14-4-1-2-6-18(14)26-19/h1-2,4,6-8,10-11,15H,3,5,9H2/t15-/m0/s1
InChIKeyXNDIZTCSCDHDMU-HNNXBMFYSA-N
MW382.87 g/mol
LogP5.67
Rot. Bonds2

About [(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(5-chloro-1-benzofuran-2-yl)methanone

[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(5-chloro-1-benzofuran-2-yl)methanone (PubChem CID 9400529) has the molecular formula C20H15ClN2O2S and a molecular weight of 382.87 g/mol. Its IUPAC name is [(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(5-chloro-1-benzofuran-2-yl)methanone.

Molecular Properties

Compound Name[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(5-chloro-1-benzofuran-2-yl)methanone
PubChem CID9400529
Molecular FormulaC20H15ClN2O2S
Molecular Weight382.87 g/mol
Exact Mass382.05
IUPAC Name[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(5-chloro-1-benzofuran-2-yl)methanone
SMILESO=C(c1cc2cc(Cl)ccc2o1)N1CCC[C@H]1c1nc2ccccc2s1
InChIInChI=1S/C20H15ClN2O2S/c21-13-7-8-16-12(10-13)11-17(25-16)20(24)23-9-3-5-15(23)19-22-14-4-1-2-6-18(14)26-19/h1-2,4,6-8,10-11,15H,3,5,9H2/t15-/m0/s1
InChIKeyXNDIZTCSCDHDMU-HNNXBMFYSA-N
XLogP5.67
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.87
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzofuran-2-yl-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 2563679
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2-chlorophenyl)methanone
CID 18097481
bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 47087499
[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methanone
CID 41249317
[5-(1,3-benzothiazol-2-yl)furan-2-yl]-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 112789748
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2-fluorophenyl)methanone
CID 26729542
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2-chloro-4-pyridinyl)methanone
CID 38610096
[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-chloro-4,5-difluorophenyl)methanone
CID 95568951
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-cyclopropylmethanone
CID 51471043
(5-chloro-1-benzofuran-2-yl)-(2-pyridin-4-ylazepan-1-yl)methanone
CID 55764469
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 51143363
3-[3-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]-6-chloro-1,3-benzoxazol-2-one
CID 41105401

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(5-chloro-1-benzofuran-2-yl)methanone?
The IUPAC name of [(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(5-chloro-1-benzofuran-2-yl)methanone (CID 9400529) is [(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(5-chloro-1-benzofuran-2-yl)methanone.
What is the SMILES notation for [(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(5-chloro-1-benzofuran-2-yl)methanone?
The canonical SMILES for [(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(5-chloro-1-benzofuran-2-yl)methanone is O=C(c1cc2cc(Cl)ccc2o1)N1CCC[C@H]1c1nc2ccccc2s1.
What is the InChIKey of [(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(5-chloro-1-benzofuran-2-yl)methanone?
The InChIKey is XNDIZTCSCDHDMU-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H15ClN2O2S/c21-13-7-8-16-12(10-13)11-17(25-16)20(24)23-9-3-5-15(23)19-22-14-4-1-2-6-18(14)26-19/h1-2,4,6-8,10-11,15H,3,5,9H2/t15-/m0/s1.
What are the key properties of [(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(5-chloro-1-benzofuran-2-yl)methanone?
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(5-chloro-1-benzofuran-2-yl)methanone has a molecular weight of 382.87 g/mol, XLogP of 5.67, 2 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]-(5-chloro-1-benzofuran-2-yl)methanone is sourced from PubChem (CID 9400529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).