1-(1,3-benzothiazol-2-ylmethyl)-5-(2,6-dimethoxyphenyl)pyrrolidin-2-one

C20H20N2O3S — CID 86695645

IUPAC1-(1,3-benzothiazol-2-ylmethyl)-5-(2,6-dimethoxyphenyl)pyrrolidin-2-one
SMILESCOc1cccc(OC)c1C1CCC(=O)N1Cc1nc2ccccc2s1
InChIInChI=1S/C20H20N2O3S/c1-24-15-7-5-8-16(25-2)20(15)14-10-11-19(23)22(14)12-18-21-13-6-3-4-9-17(13)26-18/h3-9,14H,10-12H2,1-2H3
InChIKeyQPVNRYAZHGWTRF-UHFFFAOYSA-N
MW368.46 g/mol
LogP4.18
Rot. Bonds5

About 1-(1,3-benzothiazol-2-ylmethyl)-5-(2,6-dimethoxyphenyl)pyrrolidin-2-one

1-(1,3-benzothiazol-2-ylmethyl)-5-(2,6-dimethoxyphenyl)pyrrolidin-2-one (PubChem CID 86695645) has the molecular formula C20H20N2O3S and a molecular weight of 368.46 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-ylmethyl)-5-(2,6-dimethoxyphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-ylmethyl)-5-(2,6-dimethoxyphenyl)pyrrolidin-2-one
PubChem CID86695645
Molecular FormulaC20H20N2O3S
Molecular Weight368.46 g/mol
Exact Mass368.12
IUPAC Name1-(1,3-benzothiazol-2-ylmethyl)-5-(2,6-dimethoxyphenyl)pyrrolidin-2-one
SMILESCOc1cccc(OC)c1C1CCC(=O)N1Cc1nc2ccccc2s1
InChIInChI=1S/C20H20N2O3S/c1-24-15-7-5-8-16(25-2)20(15)14-10-11-19(23)22(14)12-18-21-13-6-3-4-9-17(13)26-18/h3-9,14H,10-12H2,1-2H3
InChIKeyQPVNRYAZHGWTRF-UHFFFAOYSA-N
XLogP4.18
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-ylmethyl)-5-(2,6-dimethoxyphenyl)pyrrolidin-2-one?
The IUPAC name of 1-(1,3-benzothiazol-2-ylmethyl)-5-(2,6-dimethoxyphenyl)pyrrolidin-2-one (CID 86695645) is 1-(1,3-benzothiazol-2-ylmethyl)-5-(2,6-dimethoxyphenyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(1,3-benzothiazol-2-ylmethyl)-5-(2,6-dimethoxyphenyl)pyrrolidin-2-one?
The canonical SMILES for 1-(1,3-benzothiazol-2-ylmethyl)-5-(2,6-dimethoxyphenyl)pyrrolidin-2-one is COc1cccc(OC)c1C1CCC(=O)N1Cc1nc2ccccc2s1.
What is the InChIKey of 1-(1,3-benzothiazol-2-ylmethyl)-5-(2,6-dimethoxyphenyl)pyrrolidin-2-one?
The InChIKey is QPVNRYAZHGWTRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3S/c1-24-15-7-5-8-16(25-2)20(15)14-10-11-19(23)22(14)12-18-21-13-6-3-4-9-17(13)26-18/h3-9,14H,10-12H2,1-2H3.
What are the key properties of 1-(1,3-benzothiazol-2-ylmethyl)-5-(2,6-dimethoxyphenyl)pyrrolidin-2-one?
1-(1,3-benzothiazol-2-ylmethyl)-5-(2,6-dimethoxyphenyl)pyrrolidin-2-one has a molecular weight of 368.46 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-ylmethyl)-5-(2,6-dimethoxyphenyl)pyrrolidin-2-one is sourced from PubChem (CID 86695645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).