1-[1-(1,3-benzothiazol-2-yl)cyclopropanecarbonyl]spiro[2H-furo[3,4-b]pyridine-5,3'-pyrrolidine]-7-one

C21H19N3O3S — CID 66662367

IUPAC1-[1-(1,3-benzothiazol-2-yl)cyclopropanecarbonyl]spiro[2H-furo[3,4-b]pyridine-5,3'-pyrrolidine]-7-one
SMILESO=C1OC2(CCNC2)C2=C1N(C(=O)C1(c3nc4ccccc4s3)CC1)CC=C2
InChIInChI=1S/C21H19N3O3S/c25-17-16-13(21(27-17)9-10-22-12-21)4-3-11-24(16)19(26)20(7-8-20)18-23-14-5-1-2-6-15(14)28-18/h1-6,22H,7-12H2
InChIKeyAPGAFWYMBYCGNW-UHFFFAOYSA-N
MW393.47 g/mol
LogP2.27
Rot. Bonds2

About 1-[1-(1,3-benzothiazol-2-yl)cyclopropanecarbonyl]spiro[2H-furo[3,4-b]pyridine-5,3'-pyrrolidine]-7-one

1-[1-(1,3-benzothiazol-2-yl)cyclopropanecarbonyl]spiro[2H-furo[3,4-b]pyridine-5,3'-pyrrolidine]-7-one (PubChem CID 66662367) has the molecular formula C21H19N3O3S and a molecular weight of 393.47 g/mol. Its IUPAC name is 1-[1-(1,3-benzothiazol-2-yl)cyclopropanecarbonyl]spiro[2H-furo[3,4-b]pyridine-5,3'-pyrrolidine]-7-one.

Molecular Properties

Compound Name1-[1-(1,3-benzothiazol-2-yl)cyclopropanecarbonyl]spiro[2H-furo[3,4-b]pyridine-5,3'-pyrrolidine]-7-one
PubChem CID66662367
Molecular FormulaC21H19N3O3S
Molecular Weight393.47 g/mol
Exact Mass393.11
IUPAC Name1-[1-(1,3-benzothiazol-2-yl)cyclopropanecarbonyl]spiro[2H-furo[3,4-b]pyridine-5,3'-pyrrolidine]-7-one
SMILESO=C1OC2(CCNC2)C2=C1N(C(=O)C1(c3nc4ccccc4s3)CC1)CC=C2
InChIInChI=1S/C21H19N3O3S/c25-17-16-13(21(27-17)9-10-22-12-21)4-3-11-24(16)19(26)20(7-8-20)18-23-14-5-1-2-6-15(14)28-18/h1-6,22H,7-12H2
InChIKeyAPGAFWYMBYCGNW-UHFFFAOYSA-N
XLogP2.27
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzothiazol-2-yl)cyclopropanecarbonyl]spiro[2H-furo[3,4-b]pyridine-5,3'-pyrrolidine]-7-one?
The IUPAC name of 1-[1-(1,3-benzothiazol-2-yl)cyclopropanecarbonyl]spiro[2H-furo[3,4-b]pyridine-5,3'-pyrrolidine]-7-one (CID 66662367) is 1-[1-(1,3-benzothiazol-2-yl)cyclopropanecarbonyl]spiro[2H-furo[3,4-b]pyridine-5,3'-pyrrolidine]-7-one.
What is the SMILES notation for 1-[1-(1,3-benzothiazol-2-yl)cyclopropanecarbonyl]spiro[2H-furo[3,4-b]pyridine-5,3'-pyrrolidine]-7-one?
The canonical SMILES for 1-[1-(1,3-benzothiazol-2-yl)cyclopropanecarbonyl]spiro[2H-furo[3,4-b]pyridine-5,3'-pyrrolidine]-7-one is O=C1OC2(CCNC2)C2=C1N(C(=O)C1(c3nc4ccccc4s3)CC1)CC=C2.
What is the InChIKey of 1-[1-(1,3-benzothiazol-2-yl)cyclopropanecarbonyl]spiro[2H-furo[3,4-b]pyridine-5,3'-pyrrolidine]-7-one?
The InChIKey is APGAFWYMBYCGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S/c25-17-16-13(21(27-17)9-10-22-12-21)4-3-11-24(16)19(26)20(7-8-20)18-23-14-5-1-2-6-15(14)28-18/h1-6,22H,7-12H2.
What are the key properties of 1-[1-(1,3-benzothiazol-2-yl)cyclopropanecarbonyl]spiro[2H-furo[3,4-b]pyridine-5,3'-pyrrolidine]-7-one?
1-[1-(1,3-benzothiazol-2-yl)cyclopropanecarbonyl]spiro[2H-furo[3,4-b]pyridine-5,3'-pyrrolidine]-7-one has a molecular weight of 393.47 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,3-benzothiazol-2-yl)cyclopropanecarbonyl]spiro[2H-furo[3,4-b]pyridine-5,3'-pyrrolidine]-7-one is sourced from PubChem (CID 66662367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).