(3S,4R)-1-(2,1,3-benzothiadiazole-5-carbonyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid

C19H17N3O4S — CID 16668464

IUPAC(3S,4R)-1-(2,1,3-benzothiadiazole-5-carbonyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCOc1ccc([C@@H]2CN(C(=O)c3ccc4nsnc4c3)C[C@H]2C(=O)O)cc1
InChIInChI=1S/C19H17N3O4S/c1-26-13-5-2-11(3-6-13)14-9-22(10-15(14)19(24)25)18(23)12-4-7-16-17(8-12)21-27-20-16/h2-8,14-15H,9-10H2,1H3,(H,24,25)/t14-,15+/m0/s1
InChIKeyKFJOFVMVJVGCCR-LSDHHAIUSA-N
MW383.43 g/mol
LogP2.64
Rot. Bonds4

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

(3S,4R)-1-(2,1,3-benzothiadiazole-5-carbonyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 16668464) has the molecular formula C19H17N3O4S and a molecular weight of 383.43 g/mol. Its IUPAC name is (3S,4R)-1-(2,1,3-benzothiadiazole-5-carbonyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-(2,1,3-benzothiadiazole-5-carbonyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
PubChem CID16668464
Molecular FormulaC19H17N3O4S
Molecular Weight383.43 g/mol
Exact Mass383.09
IUPAC Name(3S,4R)-1-(2,1,3-benzothiadiazole-5-carbonyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCOc1ccc([C@@H]2CN(C(=O)c3ccc4nsnc4c3)C[C@H]2C(=O)O)cc1
InChIInChI=1S/C19H17N3O4S/c1-26-13-5-2-11(3-6-13)14-9-22(10-15(14)19(24)25)18(23)12-4-7-16-17(8-12)21-27-20-16/h2-8,14-15H,9-10H2,1H3,(H,24,25)/t14-,15+/m0/s1
InChIKeyKFJOFVMVJVGCCR-LSDHHAIUSA-N
XLogP2.64
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S,4R)-1-(2,1,3-benzothiadiazole-5-carbonyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid with MolForge

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Related Compounds

[1-(2,1,3-Benzothiadiazol-5-ylmethyl)-3-piperidinyl](3-methoxyphenyl)methanone
CID 16188721
US10669268, Example 15.09
CID 118271143
(3S*,4R*)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70754307
Methyl 1-(benzo[c][1,2,5]thiadiazole-5-carbonyl)-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate
CID 76149017
2,1,3-Benzoselenadiazol-5-yl-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 145992308
Chem-US-00318
CID 73507363
2-(2,1,3-Benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-4-oxobutanoic acid
CID 44214595
2-(2,1,3-Benzothiadiazol-5-yl)-3-(4-methoxyphenyl)propanoic acid
CID 44214599
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2,1,3-benzothiadiazole-5-carboxamide
CID 2738880
Benzo[c][1,2,5]thiadiazol-5-yl(3-(4-methoxyphenyl)pyrrolidin-1-yl)methanone
CID 45555405
(3S*,4R*)-1-(1H-1,2,3-benzotriazol-5-ylcarbonyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70755436
N-(2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl)benzo[c][1,2,5]thiadiazole-5-carboxamide
CID 71782034

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(2,1,3-benzothiadiazole-5-carbonyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-(2,1,3-benzothiadiazole-5-carbonyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid (CID 16668464) is (3S,4R)-1-(2,1,3-benzothiadiazole-5-carbonyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-(2,1,3-benzothiadiazole-5-carbonyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-(2,1,3-benzothiadiazole-5-carbonyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid is COc1ccc([C@@H]2CN(C(=O)c3ccc4nsnc4c3)C[C@H]2C(=O)O)cc1.
What is the InChIKey of (3S,4R)-1-(2,1,3-benzothiadiazole-5-carbonyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is KFJOFVMVJVGCCR-LSDHHAIUSA-N. The full InChI is InChI=1S/C19H17N3O4S/c1-26-13-5-2-11(3-6-13)14-9-22(10-15(14)19(24)25)18(23)12-4-7-16-17(8-12)21-27-20-16/h2-8,14-15H,9-10H2,1H3,(H,24,25)/t14-,15+/m0/s1.
What are the key properties of (3S,4R)-1-(2,1,3-benzothiadiazole-5-carbonyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
(3S,4R)-1-(2,1,3-benzothiadiazole-5-carbonyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 383.43 g/mol, XLogP of 2.64, 4 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-benzothiadiazole-5-carbonyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 16668464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).