(3S,4R)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid

C19H19N3O3S — CID 70754307

IUPAC(3S,4R)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCOc1ccccc1[C@@H]1CN(Cc2ccc3nsnc3c2)C[C@H]1C(=O)O
InChIInChI=1S/C19H19N3O3S/c1-25-18-5-3-2-4-13(18)14-10-22(11-15(14)19(23)24)9-12-6-7-16-17(8-12)21-26-20-16/h2-8,14-15H,9-11H2,1H3,(H,23,24)/t14-,15+/m0/s1
InChIKeyXORXFYGLTHTZSD-LSDHHAIUSA-N
MW369.45 g/mol
LogP3.00
Rot. Bonds5

About (3S,4R)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid

(3S,4R)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 70754307) has the molecular formula C19H19N3O3S and a molecular weight of 369.45 g/mol. Its IUPAC name is (3S,4R)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
PubChem CID70754307
Molecular FormulaC19H19N3O3S
Molecular Weight369.45 g/mol
Exact Mass369.11
IUPAC Name(3S,4R)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCOc1ccccc1[C@@H]1CN(Cc2ccc3nsnc3c2)C[C@H]1C(=O)O
InChIInChI=1S/C19H19N3O3S/c1-25-18-5-3-2-4-13(18)14-10-22(11-15(14)19(23)24)9-12-6-7-16-17(8-12)21-26-20-16/h2-8,14-15H,9-11H2,1H3,(H,23,24)/t14-,15+/m0/s1
InChIKeyXORXFYGLTHTZSD-LSDHHAIUSA-N
XLogP3.00
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S*,4R*)-1-(1H-1,2,3-benzotriazol-5-ylcarbonyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70755436
(3S,4R)-1-(2,1,3-benzothiadiazole-5-carbonyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 16668464
N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-[1-(2-methoxyethyl)-3-(2-methoxyphenyl)-2,5-dioxo-3-pyrrolidinyl]-N-methylacetamide
CID 45174445
1-(2H-benzotriazole-5-carbonyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 78082078
2-[4-(2,1,3-Benzothiadiazol-5-yl)-3-(cyclopropylmethoxy)phenyl]-4-methylpentanoic acid
CID 66940530
N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-(2-methoxyphenyl)-N-methylacetamide
CID 132417247
methyl 4-{[rel-(3aS,5R,6R,7aR)-2-(2,1,3-benzothiadiazol-5-ylmethyl)-6-hydroxyoctahydro-1H-isoindol-5-yl]oxy}benzoate
CID 172667498

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid (CID 70754307) is (3S,4R)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid is COc1ccccc1[C@@H]1CN(Cc2ccc3nsnc3c2)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4R)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is XORXFYGLTHTZSD-LSDHHAIUSA-N. The full InChI is InChI=1S/C19H19N3O3S/c1-25-18-5-3-2-4-13(18)14-10-22(11-15(14)19(23)24)9-12-6-7-16-17(8-12)21-26-20-16/h2-8,14-15H,9-11H2,1H3,(H,23,24)/t14-,15+/m0/s1.
What are the key properties of (3S,4R)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid?
(3S,4R)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 369.45 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70754307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).