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

C20H20N2O3S — CID 5196309

IUPAC1-[1,3-benzothiazol-2-yl-(3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCOc1cccc(C(c2nc3ccccc3s2)N2CCCC2C(=O)O)c1
InChIInChI=1S/C20H20N2O3S/c1-25-14-7-4-6-13(12-14)18(22-11-5-9-16(22)20(23)24)19-21-15-8-2-3-10-17(15)26-19/h2-4,6-8,10,12,16,18H,5,9,11H2,1H3,(H,23,24)
InChIKeyKDRCERASMCWHHD-UHFFFAOYSA-N
MW368.46 g/mol
LogP3.94
Rot. Bonds5

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

1-[1,3-benzothiazol-2-yl-(3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 5196309) has the molecular formula C20H20N2O3S and a molecular weight of 368.46 g/mol. Its IUPAC name is 1-[1,3-benzothiazol-2-yl-(3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[1,3-benzothiazol-2-yl-(3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID5196309
Molecular FormulaC20H20N2O3S
Molecular Weight368.46 g/mol
Exact Mass368.12
IUPAC Name1-[1,3-benzothiazol-2-yl-(3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCOc1cccc(C(c2nc3ccccc3s2)N2CCCC2C(=O)O)c1
InChIInChI=1S/C20H20N2O3S/c1-25-14-7-4-6-13(12-14)18(22-11-5-9-16(22)20(23)24)19-21-15-8-2-3-10-17(15)26-19/h2-4,6-8,10,12,16,18H,5,9,11H2,1H3,(H,23,24)
InChIKeyKDRCERASMCWHHD-UHFFFAOYSA-N
XLogP3.94
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1,3-benzothiazol-2-yl-(4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3894473
1-[1,3-benzothiazol-2-yl-(3,4-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4236941
1-[1,3-benzothiazol-2-yl-(3-bromophenyl)methyl]piperidine-2-carboxylic acid
CID 3925536
1-[1,3-benzothiazol-2-yl-(5-bromo-2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 5145154
1-[(3-methoxyphenyl)-thiophen-2-ylmethyl]pyrrolidine-2-carboxylic acid
CID 4994063
1-[1,3-benzothiazol-2-yl(thiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 3902125
1-[(3-methoxyphenyl)-(6-methyl-2-pyridinyl)methyl]piperidine-2-carboxylic acid
CID 3934336
1-[(3-methoxyphenyl)-thiophen-2-ylmethyl]piperidine-2-carboxylic acid
CID 4009293
1-[(3-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 3914402
1-[(3-methoxyphenyl)-(3-methyl-2-pyridinyl)methyl]pyrrolidine-2-carboxylic acid
CID 3595943
1-[(5-bromothiophen-2-yl)-(3-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5130194
1-[(4-fluorophenyl)-(3-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3995411

Frequently Asked Questions

What is the IUPAC name of 1-[1,3-benzothiazol-2-yl-(3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[1,3-benzothiazol-2-yl-(3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid (CID 5196309) is 1-[1,3-benzothiazol-2-yl-(3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[1,3-benzothiazol-2-yl-(3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[1,3-benzothiazol-2-yl-(3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid is COc1cccc(C(c2nc3ccccc3s2)N2CCCC2C(=O)O)c1.
What is the InChIKey of 1-[1,3-benzothiazol-2-yl-(3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is KDRCERASMCWHHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3S/c1-25-14-7-4-6-13(12-14)18(22-11-5-9-16(22)20(23)24)19-21-15-8-2-3-10-17(15)26-19/h2-4,6-8,10,12,16,18H,5,9,11H2,1H3,(H,23,24).
What are the key properties of 1-[1,3-benzothiazol-2-yl-(3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
1-[1,3-benzothiazol-2-yl-(3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 368.46 g/mol, XLogP of 3.94, 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-(3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 5196309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).