(2S)-1-(2-benzyl-1,3-thiazole-5-carbonyl)pyrrolidine-2-carboxylic acid

C16H16N2O3S — CID 125148041

IUPAC(2S)-1-(2-benzyl-1,3-thiazole-5-carbonyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)c1cnc(Cc2ccccc2)s1
InChIInChI=1S/C16H16N2O3S/c19-15(18-8-4-7-12(18)16(20)21)13-10-17-14(22-13)9-11-5-2-1-3-6-11/h1-3,5-6,10,12H,4,7-9H2,(H,20,21)/t12-/m0/s1
InChIKeyGEIOESFSCNHJGO-LBPRGKRZSA-N
MW316.38 g/mol
LogP2.42
Rot. Bonds4

About (2S)-1-(2-benzyl-1,3-thiazole-5-carbonyl)pyrrolidine-2-carboxylic acid

(2S)-1-(2-benzyl-1,3-thiazole-5-carbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 125148041) has the molecular formula C16H16N2O3S and a molecular weight of 316.38 g/mol. Its IUPAC name is (2S)-1-(2-benzyl-1,3-thiazole-5-carbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(2-benzyl-1,3-thiazole-5-carbonyl)pyrrolidine-2-carboxylic acid
PubChem CID125148041
Molecular FormulaC16H16N2O3S
Molecular Weight316.38 g/mol
Exact Mass316.09
IUPAC Name(2S)-1-(2-benzyl-1,3-thiazole-5-carbonyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)c1cnc(Cc2ccccc2)s1
InChIInChI=1S/C16H16N2O3S/c19-15(18-8-4-7-12(18)16(20)21)13-10-17-14(22-13)9-11-5-2-1-3-6-11/h1-3,5-6,10,12H,4,7-9H2,(H,20,21)/t12-/m0/s1
InChIKeyGEIOESFSCNHJGO-LBPRGKRZSA-N
XLogP2.42
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[(4-fluorophenyl)methyl]-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid
CID 119355806
[2-(aminomethyl)-3-methylpiperidin-1-yl]-(2-benzyl-1,3-thiazol-5-yl)methanone;dihydrochloride
CID 119597371
(2S)-1-(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)piperidine-2-carboxylic acid
CID 99639883
(2S)-1-(2-thiophen-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-2-carboxylic acid
CID 125148770
1-[5-(2-carboxypyrrolidine-1-carbonyl)thiophene-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 22717277
1-[2-(4-methoxyphenyl)-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid
CID 119355418
(2R)-4-(2-benzyl-1,3-thiazole-5-carbonyl)morpholine-2-carboxylic acid
CID 124610795
(2R)-1-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid
CID 124695438
(2R)-1-[2-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 119371189
(3R)-1-[2-[(4-fluorophenyl)methyl]-1,3-thiazole-5-carbonyl]pyrrolidine-3-carboxylic acid
CID 125147777
(3S)-4-(2-propyl-1,3-thiazole-5-carbonyl)morpholine-3-carboxylic acid
CID 125119497
1-(3-hydroxypyridine-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 19790874

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-benzyl-1,3-thiazole-5-carbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(2-benzyl-1,3-thiazole-5-carbonyl)pyrrolidine-2-carboxylic acid (CID 125148041) is (2S)-1-(2-benzyl-1,3-thiazole-5-carbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(2-benzyl-1,3-thiazole-5-carbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(2-benzyl-1,3-thiazole-5-carbonyl)pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1C(=O)c1cnc(Cc2ccccc2)s1.
What is the InChIKey of (2S)-1-(2-benzyl-1,3-thiazole-5-carbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is GEIOESFSCNHJGO-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H16N2O3S/c19-15(18-8-4-7-12(18)16(20)21)13-10-17-14(22-13)9-11-5-2-1-3-6-11/h1-3,5-6,10,12H,4,7-9H2,(H,20,21)/t12-/m0/s1.
What are the key properties of (2S)-1-(2-benzyl-1,3-thiazole-5-carbonyl)pyrrolidine-2-carboxylic acid?
(2S)-1-(2-benzyl-1,3-thiazole-5-carbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 316.38 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-benzyl-1,3-thiazole-5-carbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 125148041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).