1-(4,5-dimethyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide

C14H15N3O2S — CID 168696772

IUPAC1-(4,5-dimethyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc2sc(N3CC(C(N)=O)CC3=O)nc2c1C
InChIInChI=1S/C14H15N3O2S/c1-7-3-4-10-12(8(7)2)16-14(20-10)17-6-9(13(15)19)5-11(17)18/h3-4,9H,5-6H2,1-2H3,(H2,15,19)
InChIKeyDYULNNRGODSYPE-UHFFFAOYSA-N
MW289.36 g/mol
LogP1.75
Rot. Bonds2

About 1-(4,5-dimethyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide

1-(4,5-dimethyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 168696772) has the molecular formula C14H15N3O2S and a molecular weight of 289.36 g/mol. Its IUPAC name is 1-(4,5-dimethyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(4,5-dimethyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
PubChem CID168696772
Molecular FormulaC14H15N3O2S
Molecular Weight289.36 g/mol
Exact Mass289.09
IUPAC Name1-(4,5-dimethyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc2sc(N3CC(C(N)=O)CC3=O)nc2c1C
InChIInChI=1S/C14H15N3O2S/c1-7-3-4-10-12(8(7)2)16-14(20-10)17-6-9(13(15)19)5-11(17)18/h3-4,9H,5-6H2,1-2H3,(H2,15,19)
InChIKeyDYULNNRGODSYPE-UHFFFAOYSA-N
XLogP1.75
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-1-(4,5-dimethyl-1,3-benzothiazol-2-yl)pyrrolidin-2-one
CID 168688065
1-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 146078030
S-[1-(4,5-dimethyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705497
1-(4,5-dimethyl-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid
CID 52903709
1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 168697095
methyl 1-(4,7-dimethyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylate
CID 168693825
1-(4-chloro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylic acid
CID 168692019
methyl 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylate
CID 168693722
4-(aminomethyl)-1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)pyrrolidin-2-one
CID 168659751
ethyl 5-bromo-2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-1,3-thiazole-4-carboxylate
CID 168696229
1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711664
1-(3-amino-6-methyl-2-pyridinyl)-5-oxopyrrolidine-3-carboxamide
CID 168696888

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dimethyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-(4,5-dimethyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide (CID 168696772) is 1-(4,5-dimethyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(4,5-dimethyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-(4,5-dimethyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide is Cc1ccc2sc(N3CC(C(N)=O)CC3=O)nc2c1C.
What is the InChIKey of 1-(4,5-dimethyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is DYULNNRGODSYPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S/c1-7-3-4-10-12(8(7)2)16-14(20-10)17-6-9(13(15)19)5-11(17)18/h3-4,9H,5-6H2,1-2H3,(H2,15,19).
What are the key properties of 1-(4,5-dimethyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide?
1-(4,5-dimethyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 289.36 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dimethyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 168696772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).