2-[2-[2-oxo-5-(2-phenylpropoxymethyl)pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

C20H24N2O4S2 — CID 77287160

IUPAC2-[2-[2-oxo-5-(2-phenylpropoxymethyl)pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(COCC1CCC(=O)N1CCSc1nc(C(=O)O)cs1)c1ccccc1
InChIInChI=1S/C20H24N2O4S2/c1-14(15-5-3-2-4-6-15)11-26-12-16-7-8-18(23)22(16)9-10-27-20-21-17(13-28-20)19(24)25/h2-6,13-14,16H,7-12H2,1H3,(H,24,25)
InChIKeyVUMZSRMQLYVPMK-UHFFFAOYSA-N
MW420.56 g/mol
LogP3.74
Rot. Bonds10

About 2-[2-[2-oxo-5-(2-phenylpropoxymethyl)pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

2-[2-[2-oxo-5-(2-phenylpropoxymethyl)pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 77287160) has the molecular formula C20H24N2O4S2 and a molecular weight of 420.56 g/mol. Its IUPAC name is 2-[2-[2-oxo-5-(2-phenylpropoxymethyl)pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[2-oxo-5-(2-phenylpropoxymethyl)pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
PubChem CID77287160
Molecular FormulaC20H24N2O4S2
Molecular Weight420.56 g/mol
Exact Mass420.12
IUPAC Name2-[2-[2-oxo-5-(2-phenylpropoxymethyl)pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(COCC1CCC(=O)N1CCSc1nc(C(=O)O)cs1)c1ccccc1
InChIInChI=1S/C20H24N2O4S2/c1-14(15-5-3-2-4-6-15)11-26-12-16-7-8-18(23)22(16)9-10-27-20-21-17(13-28-20)19(24)25/h2-6,13-14,16H,7-12H2,1H3,(H,24,25)
InChIKeyVUMZSRMQLYVPMK-UHFFFAOYSA-N
XLogP3.74
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[2-[2-oxo-5-(2-phenylpropoxymethyl)pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[(2R)-2-[(3,5-dichlorophenyl)methoxymethyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 67413880
2-[2-[2-[(2-methylanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 77287905
2-[2-[(2R)-2-[[1-(4-methylphenyl)ethylamino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 67413519
2-[2-[2-[[3-[(dimethylamino)methyl]phenoxy]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 77287921
2-[2-[(5R)-2-oxo-5-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 67412192
2-[2-[(2R)-2-[amino-(4-propan-2-yloxyphenyl)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 67412394
2-[2-[2-[(3-ethynylphenoxy)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 91102147
2-[2-[2-oxo-5-[(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)oxymethyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 72552149
2-[2-[(5R)-2-oxo-5-(piperidin-1-ylmethyl)pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 67412410
2-[2-[(2R)-2-[(1-cyclohexylethylamino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 67412532
2-[2-[(2R)-2-[(4-benzylpiperidin-1-yl)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 67410888
2-[2-[2-[[(1-methylbenzimidazol-2-yl)amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 77287634

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-oxo-5-(2-phenylpropoxymethyl)pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-[2-oxo-5-(2-phenylpropoxymethyl)pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (CID 77287160) is 2-[2-[2-oxo-5-(2-phenylpropoxymethyl)pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-[2-oxo-5-(2-phenylpropoxymethyl)pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-[2-oxo-5-(2-phenylpropoxymethyl)pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is CC(COCC1CCC(=O)N1CCSc1nc(C(=O)O)cs1)c1ccccc1.
What is the InChIKey of 2-[2-[2-oxo-5-(2-phenylpropoxymethyl)pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is VUMZSRMQLYVPMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4S2/c1-14(15-5-3-2-4-6-15)11-26-12-16-7-8-18(23)22(16)9-10-27-20-21-17(13-28-20)19(24)25/h2-6,13-14,16H,7-12H2,1H3,(H,24,25).
What are the key properties of 2-[2-[2-oxo-5-(2-phenylpropoxymethyl)pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
2-[2-[2-oxo-5-(2-phenylpropoxymethyl)pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 420.56 g/mol, XLogP of 3.74, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-oxo-5-(2-phenylpropoxymethyl)pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 77287160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).