[5-(1,3-benzothiazol-2-yl)furan-2-yl]-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone

C23H17N3O2S2 — CID 112789748

IUPAC[5-(1,3-benzothiazol-2-yl)furan-2-yl]-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(-c2nc3ccccc3s2)o1)N1CCCC1c1nc2ccccc2s1
InChIInChI=1S/C23H17N3O2S2/c27-23(18-12-11-17(28-18)22-25-15-7-2-4-10-20(15)30-22)26-13-5-8-16(26)21-24-14-6-1-3-9-19(14)29-21/h1-4,6-7,9-12,16H,5,8,13H2
InChIKeyVJZIALRIDSNCNF-UHFFFAOYSA-N
MW431.54 g/mol
LogP6.14
Rot. Bonds3

About [5-(1,3-benzothiazol-2-yl)furan-2-yl]-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone

[5-(1,3-benzothiazol-2-yl)furan-2-yl]-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone (PubChem CID 112789748) has the molecular formula C23H17N3O2S2 and a molecular weight of 431.54 g/mol. Its IUPAC name is [5-(1,3-benzothiazol-2-yl)furan-2-yl]-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[5-(1,3-benzothiazol-2-yl)furan-2-yl]-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
PubChem CID112789748
Molecular FormulaC23H17N3O2S2
Molecular Weight431.54 g/mol
Exact Mass431.08
IUPAC Name[5-(1,3-benzothiazol-2-yl)furan-2-yl]-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(-c2nc3ccccc3s2)o1)N1CCCC1c1nc2ccccc2s1
InChIInChI=1S/C23H17N3O2S2/c27-23(18-12-11-17(28-18)22-25-15-7-2-4-10-20(15)30-22)26-13-5-8-16(26)21-24-14-6-1-3-9-19(14)29-21/h1-4,6-7,9-12,16H,5,8,13H2
InChIKeyVJZIALRIDSNCNF-UHFFFAOYSA-N
XLogP6.14
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.54
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[5-(1,3-benzothiazol-2-yl)furan-2-yl]-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone
CID 41218496
1-benzofuran-2-yl-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 2563679
bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 47087499
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-cyclopropylmethanone
CID 51471043
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 51143363
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2-chlorophenyl)methanone
CID 18097481
[(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]-(5-chloro-1-benzofuran-2-yl)methanone
CID 9400529
[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
CID 31920191
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone
CID 18097462
5-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1H-pyridin-2-one
CID 94329999
1-[[4-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]phenyl]methyl]pyrrolidin-2-one
CID 17392059

Frequently Asked Questions

What is the IUPAC name of [5-(1,3-benzothiazol-2-yl)furan-2-yl]-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of [5-(1,3-benzothiazol-2-yl)furan-2-yl]-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone (CID 112789748) is [5-(1,3-benzothiazol-2-yl)furan-2-yl]-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [5-(1,3-benzothiazol-2-yl)furan-2-yl]-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [5-(1,3-benzothiazol-2-yl)furan-2-yl]-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone is O=C(c1ccc(-c2nc3ccccc3s2)o1)N1CCCC1c1nc2ccccc2s1.
What is the InChIKey of [5-(1,3-benzothiazol-2-yl)furan-2-yl]-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone?
The InChIKey is VJZIALRIDSNCNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O2S2/c27-23(18-12-11-17(28-18)22-25-15-7-2-4-10-20(15)30-22)26-13-5-8-16(26)21-24-14-6-1-3-9-19(14)29-21/h1-4,6-7,9-12,16H,5,8,13H2.
What are the key properties of [5-(1,3-benzothiazol-2-yl)furan-2-yl]-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone?
[5-(1,3-benzothiazol-2-yl)furan-2-yl]-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone has a molecular weight of 431.54 g/mol, XLogP of 6.14, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1,3-benzothiazol-2-yl)furan-2-yl]-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 112789748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).