4-(aminomethyl)-1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)pyrrolidin-2-one

C13H14ClN3OS — CID 168659751

IUPAC4-(aminomethyl)-1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)pyrrolidin-2-one
SMILESCc1c(Cl)ccc2sc(N3CC(CN)CC3=O)nc12
InChIInChI=1S/C13H14ClN3OS/c1-7-9(14)2-3-10-12(7)16-13(19-10)17-6-8(5-15)4-11(17)18/h2-3,8H,4-6,15H2,1H3
InChIKeyAEASDNPCXVFAIK-UHFFFAOYSA-N
MW295.80 g/mol
LogP2.57
Rot. Bonds2

About 4-(aminomethyl)-1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)pyrrolidin-2-one

4-(aminomethyl)-1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)pyrrolidin-2-one (PubChem CID 168659751) has the molecular formula C13H14ClN3OS and a molecular weight of 295.80 g/mol. Its IUPAC name is 4-(aminomethyl)-1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(aminomethyl)-1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)pyrrolidin-2-one
PubChem CID168659751
Molecular FormulaC13H14ClN3OS
Molecular Weight295.80 g/mol
Exact Mass295.05
IUPAC Name4-(aminomethyl)-1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)pyrrolidin-2-one
SMILESCc1c(Cl)ccc2sc(N3CC(CN)CC3=O)nc12
InChIInChI=1S/C13H14ClN3OS/c1-7-9(14)2-3-10-12(7)16-13(19-10)17-6-8(5-15)4-11(17)18/h2-3,8H,4-6,15H2,1H3
InChIKeyAEASDNPCXVFAIK-UHFFFAOYSA-N
XLogP2.57
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.80
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711664
4-chloro-1-(4,5-dimethyl-1,3-benzothiazol-2-yl)pyrrolidin-2-one
CID 168688065
4-(aminomethyl)-1-(6-bromo-1,3-benzothiazol-2-yl)pyrrolidin-2-one
CID 168661404
1-(4,5-dimethyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 168696772
4-(aminomethyl)-1-(6-chloro-2-methyl-3-pyridinyl)pyrrolidin-2-one
CID 168659881
4-(aminomethyl)-1-(5-chloro-2,1,3-benzothiadiazol-4-yl)pyrrolidin-2-one
CID 65475154
ethyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 168659314
1-(4-chloro-1,3-benzothiazol-2-yl)-4-ethynylpyrrolidin-2-one
CID 168502569
1-(5-chloro-1,3-benzothiazol-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672323
5-chloro-4-methyl-1,3-benzothiazol-2-amine
CID 1180481
S-[1-(4,5-dimethyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705497
5-chloro-4-methyl-2-[3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-1,3-benzothiazole
CID 175651732

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)pyrrolidin-2-one?
The IUPAC name of 4-(aminomethyl)-1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)pyrrolidin-2-one (CID 168659751) is 4-(aminomethyl)-1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)pyrrolidin-2-one.
What is the SMILES notation for 4-(aminomethyl)-1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)pyrrolidin-2-one?
The canonical SMILES for 4-(aminomethyl)-1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)pyrrolidin-2-one is Cc1c(Cl)ccc2sc(N3CC(CN)CC3=O)nc12.
What is the InChIKey of 4-(aminomethyl)-1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)pyrrolidin-2-one?
The InChIKey is AEASDNPCXVFAIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3OS/c1-7-9(14)2-3-10-12(7)16-13(19-10)17-6-8(5-15)4-11(17)18/h2-3,8H,4-6,15H2,1H3.
What are the key properties of 4-(aminomethyl)-1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)pyrrolidin-2-one?
4-(aminomethyl)-1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)pyrrolidin-2-one has a molecular weight of 295.80 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)pyrrolidin-2-one is sourced from PubChem (CID 168659751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).