(3S,4R)-1-[2-(2-ethylsulfanyl-1,3-thiazol-4-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid

C18H20N2O3S2 — CID 70705511

IUPAC(3S,4R)-1-[2-(2-ethylsulfanyl-1,3-thiazol-4-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid
SMILESCCSc1nc(CC(=O)N2C[C@@H](C(=O)O)[C@H](c3ccccc3)C2)cs1
InChIInChI=1S/C18H20N2O3S2/c1-2-24-18-19-13(11-25-18)8-16(21)20-9-14(15(10-20)17(22)23)12-6-4-3-5-7-12/h3-7,11,14-15H,2,8-10H2,1H3,(H,22,23)/t14-,15+/m0/s1
InChIKeyIDBDPPDGOOLQAK-LSDHHAIUSA-N
MW376.50 g/mol
LogP3.12
Rot. Bonds6

About (3S,4R)-1-[2-(2-ethylsulfanyl-1,3-thiazol-4-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid

(3S,4R)-1-[2-(2-ethylsulfanyl-1,3-thiazol-4-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid (PubChem CID 70705511) has the molecular formula C18H20N2O3S2 and a molecular weight of 376.50 g/mol. Its IUPAC name is (3S,4R)-1-[2-(2-ethylsulfanyl-1,3-thiazol-4-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-[2-(2-ethylsulfanyl-1,3-thiazol-4-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid
PubChem CID70705511
Molecular FormulaC18H20N2O3S2
Molecular Weight376.50 g/mol
Exact Mass376.09
IUPAC Name(3S,4R)-1-[2-(2-ethylsulfanyl-1,3-thiazol-4-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid
SMILESCCSc1nc(CC(=O)N2C[C@@H](C(=O)O)[C@H](c3ccccc3)C2)cs1
InChIInChI=1S/C18H20N2O3S2/c1-2-24-18-19-13(11-25-18)8-16(21)20-9-14(15(10-20)17(22)23)12-6-4-3-5-7-12/h3-7,11,14-15H,2,8-10H2,1H3,(H,22,23)/t14-,15+/m0/s1
InChIKeyIDBDPPDGOOLQAK-LSDHHAIUSA-N
XLogP3.12
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4R)-4-(3-methoxyphenyl)-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 70777673
2-(2-ethylsulfanyl-1,3-thiazol-4-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 46986100
4-(1,3-benzodioxol-5-yl)-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 78081540
(3R,4S)-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 166299598
(3R,4S)-1-(3-methylsulfanylpropanoyl)-4-phenylpyrrolidine-3-carboxylic acid
CID 133129117
2-[2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid
CID 60708872
N-[4-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylpropanamide;dihydrochloride
CID 120743933
(3R,4R)-4-cyclopropyl-1-[2-(2-ethyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 120978523
1-[(2R,6S)-2-methyl-6-phenylmorpholin-4-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 95583764
1-[(2R,6R)-2-methyl-6-phenylmorpholin-4-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 95583762
(3R,4R)-1-[2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]acetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120978191
(3S,4R)-4-phenyl-1-(2-pyrrolidin-1-ylacetyl)pyrrolidine-3-carboxylic acid
CID 166299597

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[2-(2-ethylsulfanyl-1,3-thiazol-4-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-[2-(2-ethylsulfanyl-1,3-thiazol-4-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid (CID 70705511) is (3S,4R)-1-[2-(2-ethylsulfanyl-1,3-thiazol-4-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-[2-(2-ethylsulfanyl-1,3-thiazol-4-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-[2-(2-ethylsulfanyl-1,3-thiazol-4-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid is CCSc1nc(CC(=O)N2C[C@@H](C(=O)O)[C@H](c3ccccc3)C2)cs1.
What is the InChIKey of (3S,4R)-1-[2-(2-ethylsulfanyl-1,3-thiazol-4-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid?
The InChIKey is IDBDPPDGOOLQAK-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H20N2O3S2/c1-2-24-18-19-13(11-25-18)8-16(21)20-9-14(15(10-20)17(22)23)12-6-4-3-5-7-12/h3-7,11,14-15H,2,8-10H2,1H3,(H,22,23)/t14-,15+/m0/s1.
What are the key properties of (3S,4R)-1-[2-(2-ethylsulfanyl-1,3-thiazol-4-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid?
(3S,4R)-1-[2-(2-ethylsulfanyl-1,3-thiazol-4-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid has a molecular weight of 376.50 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[2-(2-ethylsulfanyl-1,3-thiazol-4-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70705511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).