2-[[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole

C20H18FN4OS+ — CID 7999778

IUPAC2-[[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole
SMILESFc1ccc(-c2nnc(C[NH+]3CCC[C@H]3c3nc4ccccc4s3)o2)cc1
InChIInChI=1S/C20H17FN4OS/c21-14-9-7-13(8-10-14)19-24-23-18(26-19)12-25-11-3-5-16(25)20-22-15-4-1-2-6-17(15)27-20/h1-2,4,6-10,16H,3,5,11-12H2/p+1/t16-/m0/s1
InChIKeyQHSRQQPZKOAHGR-INIZCTEOSA-O
MW381.46 g/mol
LogP3.41
Rot. Bonds4

About 2-[[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole

2-[[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole (PubChem CID 7999778) has the molecular formula C20H18FN4OS+ and a molecular weight of 381.46 g/mol. Its IUPAC name is 2-[[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole
PubChem CID7999778
Molecular FormulaC20H18FN4OS+
Molecular Weight381.46 g/mol
Exact Mass381.12
IUPAC Name2-[[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole
SMILESFc1ccc(-c2nnc(C[NH+]3CCC[C@H]3c3nc4ccccc4s3)o2)cc1
InChIInChI=1S/C20H17FN4OS/c21-14-9-7-13(8-10-14)19-24-23-18(26-19)12-25-11-3-5-16(25)20-22-15-4-1-2-6-17(15)27-20/h1-2,4,6-10,16H,3,5,11-12H2/p+1/t16-/m0/s1
InChIKeyQHSRQQPZKOAHGR-INIZCTEOSA-O
XLogP3.41
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole (CID 7999778) is 2-[[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole is Fc1ccc(-c2nnc(C[NH+]3CCC[C@H]3c3nc4ccccc4s3)o2)cc1.
What is the InChIKey of 2-[[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole?
The InChIKey is QHSRQQPZKOAHGR-INIZCTEOSA-O. The full InChI is InChI=1S/C20H17FN4OS/c21-14-9-7-13(8-10-14)19-24-23-18(26-19)12-25-11-3-5-16(25)20-22-15-4-1-2-6-17(15)27-20/h1-2,4,6-10,16H,3,5,11-12H2/p+1/t16-/m0/s1.
What are the key properties of 2-[[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole?
2-[[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole has a molecular weight of 381.46 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 7999778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).