3-[[[1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid

C21H19N3O4S — CID 108745421

IUPAC3-[[[1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid
SMILESCc1nc2cc(N3CC(C(=O)NCc4cccc(C(=O)O)c4)CC3=O)ccc2s1
InChIInChI=1S/C21H19N3O4S/c1-12-23-17-9-16(5-6-18(17)29-12)24-11-15(8-19(24)25)20(26)22-10-13-3-2-4-14(7-13)21(27)28/h2-7,9,15H,8,10-11H2,1H3,(H,22,26)(H,27,28)
InChIKeyHSOZEKPLOREFTB-UHFFFAOYSA-N
MW409.47 g/mol
LogP2.97
Rot. Bonds5

About 3-[[[1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid

3-[[[1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid (PubChem CID 108745421) has the molecular formula C21H19N3O4S and a molecular weight of 409.47 g/mol. Its IUPAC name is 3-[[[1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid
PubChem CID108745421
Molecular FormulaC21H19N3O4S
Molecular Weight409.47 g/mol
Exact Mass409.11
IUPAC Name3-[[[1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid
SMILESCc1nc2cc(N3CC(C(=O)NCc4cccc(C(=O)O)c4)CC3=O)ccc2s1
InChIInChI=1S/C21H19N3O4S/c1-12-23-17-9-16(5-6-18(17)29-12)24-11-15(8-19(24)25)20(26)22-10-13-3-2-4-14(7-13)21(27)28/h2-7,9,15H,8,10-11H2,1H3,(H,22,26)(H,27,28)
InChIKeyHSOZEKPLOREFTB-UHFFFAOYSA-N
XLogP2.97
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[[1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid with MolForge

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Related Compounds

3-[[[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid
CID 108745437
N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide
CID 108792285
3-[[[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid
CID 125148351
N-(2,6-difluorophenyl)-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide
CID 108792344
(2S)-2-[[1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]-2-phenylacetic acid
CID 108804601
N-(4-ethylphenyl)-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide
CID 108804603
1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-N-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 108792249
2-[[1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]pentanedioic acid
CID 108792371
N-(6-ethyl-1,3-benzothiazol-2-yl)-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide
CID 108745531
1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-N-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxamide
CID 108792356
3-[[4-[[1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]benzoyl]amino]propanoic acid
CID 108804597
1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-N-[2-(4-sulfamoylphenyl)ethyl]pyrrolidine-3-carboxamide
CID 108792413

Frequently Asked Questions

What is the IUPAC name of 3-[[[1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid (CID 108745421) is 3-[[[1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid is Cc1nc2cc(N3CC(C(=O)NCc4cccc(C(=O)O)c4)CC3=O)ccc2s1.
What is the InChIKey of 3-[[[1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid?
The InChIKey is HSOZEKPLOREFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4S/c1-12-23-17-9-16(5-6-18(17)29-12)24-11-15(8-19(24)25)20(26)22-10-13-3-2-4-14(7-13)21(27)28/h2-7,9,15H,8,10-11H2,1H3,(H,22,26)(H,27,28).
What are the key properties of 3-[[[1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid?
3-[[[1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid has a molecular weight of 409.47 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 108745421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).