1-[1,3-benzothiazol-2-yl-(5-bromo-2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid

C20H19BrN2O3S — CID 5145154

IUPAC1-[1,3-benzothiazol-2-yl-(5-bromo-2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(Br)cc1C(c1nc2ccccc2s1)N1CCCC1C(=O)O
InChIInChI=1S/C20H19BrN2O3S/c1-26-16-9-8-12(21)11-13(16)18(23-10-4-6-15(23)20(24)25)19-22-14-5-2-3-7-17(14)27-19/h2-3,5,7-9,11,15,18H,4,6,10H2,1H3,(H,24,25)
InChIKeyDJPMGPNBIYIJGB-UHFFFAOYSA-N
MW447.35 g/mol
LogP4.71
Rot. Bonds5

About 1-[1,3-benzothiazol-2-yl-(5-bromo-2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid

1-[1,3-benzothiazol-2-yl-(5-bromo-2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 5145154) has the molecular formula C20H19BrN2O3S and a molecular weight of 447.35 g/mol. Its IUPAC name is 1-[1,3-benzothiazol-2-yl-(5-bromo-2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[1,3-benzothiazol-2-yl-(5-bromo-2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID5145154
Molecular FormulaC20H19BrN2O3S
Molecular Weight447.35 g/mol
Exact Mass446.03
IUPAC Name1-[1,3-benzothiazol-2-yl-(5-bromo-2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(Br)cc1C(c1nc2ccccc2s1)N1CCCC1C(=O)O
InChIInChI=1S/C20H19BrN2O3S/c1-26-16-9-8-12(21)11-13(16)18(23-10-4-6-15(23)20(24)25)19-22-14-5-2-3-7-17(14)27-19/h2-3,5,7-9,11,15,18H,4,6,10H2,1H3,(H,24,25)
InChIKeyDJPMGPNBIYIJGB-UHFFFAOYSA-N
XLogP4.71
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.35
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[1,3-benzothiazol-2-yl-(5-bromo-2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[1,3-benzothiazol-2-yl-(3,4-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4236941
1-[1,3-benzothiazol-2-yl-(5-chloro-2-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3290693
1-[1,3-benzothiazol-2-yl-(3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 5196309
1-[1,3-benzothiazol-2-yl-(3-bromophenyl)methyl]piperidine-2-carboxylic acid
CID 3925536
1-[1,3-benzothiazol-2-yl-(4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3894473
1-[(5-bromo-2-methoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 5108886
1-[1,3-benzothiazol-2-yl(thiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 3902125
1-[(5-bromo-2-methoxyphenyl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid
CID 4268195
1-[(5-bromo-2-methoxyphenyl)-(2,5-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3686880
1-[1,3-benzothiazol-2-yl(quinolin-4-yl)methyl]pyrrolidine-2-carboxylic acid
CID 3360200
1-[1,3-benzothiazol-2-yl-(5-bromothiophen-2-yl)methyl]piperidine-2-carboxylic acid
CID 3935650
1-[1,3-benzothiazol-2-yl-(2,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid
CID 3554521

Frequently Asked Questions

What is the IUPAC name of 1-[1,3-benzothiazol-2-yl-(5-bromo-2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[1,3-benzothiazol-2-yl-(5-bromo-2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid (CID 5145154) is 1-[1,3-benzothiazol-2-yl-(5-bromo-2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[1,3-benzothiazol-2-yl-(5-bromo-2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[1,3-benzothiazol-2-yl-(5-bromo-2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid is COc1ccc(Br)cc1C(c1nc2ccccc2s1)N1CCCC1C(=O)O.
What is the InChIKey of 1-[1,3-benzothiazol-2-yl-(5-bromo-2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is DJPMGPNBIYIJGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2O3S/c1-26-16-9-8-12(21)11-13(16)18(23-10-4-6-15(23)20(24)25)19-22-14-5-2-3-7-17(14)27-19/h2-3,5,7-9,11,15,18H,4,6,10H2,1H3,(H,24,25).
What are the key properties of 1-[1,3-benzothiazol-2-yl-(5-bromo-2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
1-[1,3-benzothiazol-2-yl-(5-bromo-2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 447.35 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,3-benzothiazol-2-yl-(5-bromo-2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 5145154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).