5-(3-methyl-1,2-benzothiazol-4-yl)pyrrolidine-3-carboxylic acid

C13H14N2O2S — CID 117410499

IUPAC5-(3-methyl-1,2-benzothiazol-4-yl)pyrrolidine-3-carboxylic acid
SMILESCc1nsc2cccc(C3CC(C(=O)O)CN3)c12
InChIInChI=1S/C13H14N2O2S/c1-7-12-9(3-2-4-11(12)18-15-7)10-5-8(6-14-10)13(16)17/h2-4,8,10,14H,5-6H2,1H3,(H,16,17)
InChIKeyDDQWPNAFENUUSY-UHFFFAOYSA-N
MW262.33 g/mol
LogP2.34
Rot. Bonds2

About 5-(3-methyl-1,2-benzothiazol-4-yl)pyrrolidine-3-carboxylic acid

5-(3-methyl-1,2-benzothiazol-4-yl)pyrrolidine-3-carboxylic acid (PubChem CID 117410499) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is 5-(3-methyl-1,2-benzothiazol-4-yl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-(3-methyl-1,2-benzothiazol-4-yl)pyrrolidine-3-carboxylic acid
PubChem CID117410499
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Name5-(3-methyl-1,2-benzothiazol-4-yl)pyrrolidine-3-carboxylic acid
SMILESCc1nsc2cccc(C3CC(C(=O)O)CN3)c12
InChIInChI=1S/C13H14N2O2S/c1-7-12-9(3-2-4-11(12)18-15-7)10-5-8(6-14-10)13(16)17/h2-4,8,10,14H,5-6H2,1H3,(H,16,17)
InChIKeyDDQWPNAFENUUSY-UHFFFAOYSA-N
XLogP2.34
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(1,2-benzoxazol-7-yl)pyrrolidine-3-carboxylic acid
CID 117336090
5-(3-hydroxy-2-methylsulfanylphenyl)pyrrolidine-3-carboxylic acid
CID 117386436
5-(2-chloro-3-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 117361084
5-[2,3-bis(methylsulfanyl)phenyl]pyrrolidine-3-carboxylic acid
CID 117455786
5-(1H-indazol-7-yl)pyrrolidine-3-carboxylic acid
CID 117334024
5-(3-methylbenzimidazol-4-yl)pyrrolidine-3-carboxylic acid
CID 117364996
5-(2,2-dimethyl-1,3-benzoxathiol-7-yl)pyrrolidine-3-carboxylic acid
CID 117448068
5-isoquinolin-5-ylpyrrolidine-3-carboxylic acid
CID 117357645
5-(2-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxylic acid
CID 117405342
5-[3-chloro-2-(difluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 117441288
5-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine-3-carboxylic acid
CID 82623130
5-(7-methyl-1,3-benzodioxol-4-yl)pyrrolidine-3-carboxylic acid
CID 117375588

Frequently Asked Questions

What is the IUPAC name of 5-(3-methyl-1,2-benzothiazol-4-yl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-(3-methyl-1,2-benzothiazol-4-yl)pyrrolidine-3-carboxylic acid (CID 117410499) is 5-(3-methyl-1,2-benzothiazol-4-yl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-(3-methyl-1,2-benzothiazol-4-yl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-(3-methyl-1,2-benzothiazol-4-yl)pyrrolidine-3-carboxylic acid is Cc1nsc2cccc(C3CC(C(=O)O)CN3)c12.
What is the InChIKey of 5-(3-methyl-1,2-benzothiazol-4-yl)pyrrolidine-3-carboxylic acid?
The InChIKey is DDQWPNAFENUUSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c1-7-12-9(3-2-4-11(12)18-15-7)10-5-8(6-14-10)13(16)17/h2-4,8,10,14H,5-6H2,1H3,(H,16,17).
What are the key properties of 5-(3-methyl-1,2-benzothiazol-4-yl)pyrrolidine-3-carboxylic acid?
5-(3-methyl-1,2-benzothiazol-4-yl)pyrrolidine-3-carboxylic acid has a molecular weight of 262.33 g/mol, XLogP of 2.34, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methyl-1,2-benzothiazol-4-yl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 117410499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).