2-[2-[(2R)-2-[(3,5-dichlorophenyl)methoxymethyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

C18H18Cl2N2O4S2 — CID 67413880

IUPAC2-[2-[(2R)-2-[(3,5-dichlorophenyl)methoxymethyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(SCCN2C(=O)CC[C@@H]2COCc2cc(Cl)cc(Cl)c2)n1
InChIInChI=1S/C18H18Cl2N2O4S2/c19-12-5-11(6-13(20)7-12)8-26-9-14-1-2-16(23)22(14)3-4-27-18-21-15(10-28-18)17(24)25/h5-7,10,14H,1-4,8-9H2,(H,24,25)/t14-/m1/s1
InChIKeyUMQMDLUFWCDHDU-CQSZACIVSA-N
MW461.39 g/mol
LogP4.45
Rot. Bonds9

About 2-[2-[(2R)-2-[(3,5-dichlorophenyl)methoxymethyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

2-[2-[(2R)-2-[(3,5-dichlorophenyl)methoxymethyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 67413880) has the molecular formula C18H18Cl2N2O4S2 and a molecular weight of 461.39 g/mol. Its IUPAC name is 2-[2-[(2R)-2-[(3,5-dichlorophenyl)methoxymethyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(2R)-2-[(3,5-dichlorophenyl)methoxymethyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
PubChem CID67413880
Molecular FormulaC18H18Cl2N2O4S2
Molecular Weight461.39 g/mol
Exact Mass460.01
IUPAC Name2-[2-[(2R)-2-[(3,5-dichlorophenyl)methoxymethyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(SCCN2C(=O)CC[C@@H]2COCc2cc(Cl)cc(Cl)c2)n1
InChIInChI=1S/C18H18Cl2N2O4S2/c19-12-5-11(6-13(20)7-12)8-26-9-14-1-2-16(23)22(14)3-4-27-18-21-15(10-28-18)17(24)25/h5-7,10,14H,1-4,8-9H2,(H,24,25)/t14-/m1/s1
InChIKeyUMQMDLUFWCDHDU-CQSZACIVSA-N
XLogP4.45
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.39
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-[2-oxo-5-(2-phenylpropoxymethyl)pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 77287160
2-[2-[(2R)-2-[(3,5-dichlorophenoxy)methyl]-5-sulfanylidenepyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 59752143
2-[2-[(5R)-2-oxo-5-[(3,4,5-trichloroanilino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 67412306
2-[2-[2-[(3-chloroanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 77287170
2-[2-[(2R)-2-[(3,4-dichloroanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 67413199
2-[2-[(5R)-2-oxo-5-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 67412192
2-[2-[2-[(3,5-difluoroanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 77287605
2-[2-[(5R)-2-oxo-5-(piperidin-1-ylmethyl)pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 67412410
2-[2-[2-[[3-[(dimethylamino)methyl]phenoxy]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 77287921
2-[2-[(2R)-2-[[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 67413206
2-[2-[2-[(3-ethynylphenoxy)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 91102147
2-[2-[(2R)-2-[(2-fluoro-5-methylanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 67411200

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2R)-2-[(3,5-dichlorophenyl)methoxymethyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-[(2R)-2-[(3,5-dichlorophenyl)methoxymethyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (CID 67413880) is 2-[2-[(2R)-2-[(3,5-dichlorophenyl)methoxymethyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-[(2R)-2-[(3,5-dichlorophenyl)methoxymethyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-[(2R)-2-[(3,5-dichlorophenyl)methoxymethyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(SCCN2C(=O)CC[C@@H]2COCc2cc(Cl)cc(Cl)c2)n1.
What is the InChIKey of 2-[2-[(2R)-2-[(3,5-dichlorophenyl)methoxymethyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is UMQMDLUFWCDHDU-CQSZACIVSA-N. The full InChI is InChI=1S/C18H18Cl2N2O4S2/c19-12-5-11(6-13(20)7-12)8-26-9-14-1-2-16(23)22(14)3-4-27-18-21-15(10-28-18)17(24)25/h5-7,10,14H,1-4,8-9H2,(H,24,25)/t14-/m1/s1.
What are the key properties of 2-[2-[(2R)-2-[(3,5-dichlorophenyl)methoxymethyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
2-[2-[(2R)-2-[(3,5-dichlorophenyl)methoxymethyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 461.39 g/mol, XLogP of 4.45, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2R)-2-[(3,5-dichlorophenyl)methoxymethyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 67413880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).