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

C19H17N3O2S — CID 17401134

IUPAC3-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5-(furan-2-yl)-1,2-oxazole
SMILESc1coc(-c2cc(CN3CCCC3c3nc4ccccc4s3)no2)c1
InChIInChI=1S/C19H17N3O2S/c1-2-8-18-14(5-1)20-19(25-18)15-6-3-9-22(15)12-13-11-17(24-21-13)16-7-4-10-23-16/h1-2,4-5,7-8,10-11,15H,3,6,9,12H2
InChIKeyQRZRIZSHDOBYIY-UHFFFAOYSA-N
MW351.43 g/mol
LogP4.88
Rot. Bonds4

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

3-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5-(furan-2-yl)-1,2-oxazole (PubChem CID 17401134) has the molecular formula C19H17N3O2S and a molecular weight of 351.43 g/mol. Its IUPAC name is 3-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5-(furan-2-yl)-1,2-oxazole.

Molecular Properties

Compound Name3-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5-(furan-2-yl)-1,2-oxazole
PubChem CID17401134
Molecular FormulaC19H17N3O2S
Molecular Weight351.43 g/mol
Exact Mass351.10
IUPAC Name3-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5-(furan-2-yl)-1,2-oxazole
SMILESc1coc(-c2cc(CN3CCCC3c3nc4ccccc4s3)no2)c1
InChIInChI=1S/C19H17N3O2S/c1-2-8-18-14(5-1)20-19(25-18)15-6-3-9-22(15)12-13-11-17(24-21-13)16-7-4-10-23-16/h1-2,4-5,7-8,10-11,15H,3,6,9,12H2
InChIKeyQRZRIZSHDOBYIY-UHFFFAOYSA-N
XLogP4.88
TPSA55.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5-(furan-2-yl)-1,2-oxazole?
The IUPAC name of 3-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5-(furan-2-yl)-1,2-oxazole (CID 17401134) is 3-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5-(furan-2-yl)-1,2-oxazole.
What is the SMILES notation for 3-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5-(furan-2-yl)-1,2-oxazole?
The canonical SMILES for 3-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5-(furan-2-yl)-1,2-oxazole is c1coc(-c2cc(CN3CCCC3c3nc4ccccc4s3)no2)c1.
What is the InChIKey of 3-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5-(furan-2-yl)-1,2-oxazole?
The InChIKey is QRZRIZSHDOBYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O2S/c1-2-8-18-14(5-1)20-19(25-18)15-6-3-9-22(15)12-13-11-17(24-21-13)16-7-4-10-23-16/h1-2,4-5,7-8,10-11,15H,3,6,9,12H2.
What are the key properties of 3-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5-(furan-2-yl)-1,2-oxazole?
3-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5-(furan-2-yl)-1,2-oxazole has a molecular weight of 351.43 g/mol, XLogP of 4.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5-(furan-2-yl)-1,2-oxazole is sourced from PubChem (CID 17401134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).