2-[2-[(2R)-2-[[1-(4-methylphenyl)ethylamino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

C20H25N3O3S2 — CID 67413519

IUPAC2-[2-[(2R)-2-[[1-(4-methylphenyl)ethylamino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESCc1ccc(C(C)NC[C@H]2CCC(=O)N2CCSc2nc(C(=O)O)cs2)cc1
InChIInChI=1S/C20H25N3O3S2/c1-13-3-5-15(6-4-13)14(2)21-11-16-7-8-18(24)23(16)9-10-27-20-22-17(12-28-20)19(25)26/h3-6,12,14,16,21H,7-11H2,1-2H3,(H,25,26)/t14?,16-/m1/s1
InChIKeyCPHYJXDBVYMROZ-BZSJEYESSA-N
MW419.57 g/mol
LogP3.58
Rot. Bonds9

About 2-[2-[(2R)-2-[[1-(4-methylphenyl)ethylamino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

2-[2-[(2R)-2-[[1-(4-methylphenyl)ethylamino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 67413519) has the molecular formula C20H25N3O3S2 and a molecular weight of 419.57 g/mol. Its IUPAC name is 2-[2-[(2R)-2-[[1-(4-methylphenyl)ethylamino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(2R)-2-[[1-(4-methylphenyl)ethylamino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
PubChem CID67413519
Molecular FormulaC20H25N3O3S2
Molecular Weight419.57 g/mol
Exact Mass419.13
IUPAC Name2-[2-[(2R)-2-[[1-(4-methylphenyl)ethylamino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESCc1ccc(C(C)NC[C@H]2CCC(=O)N2CCSc2nc(C(=O)O)cs2)cc1
InChIInChI=1S/C20H25N3O3S2/c1-13-3-5-15(6-4-13)14(2)21-11-16-7-8-18(24)23(16)9-10-27-20-22-17(12-28-20)19(25)26/h3-6,12,14,16,21H,7-11H2,1-2H3,(H,25,26)/t14?,16-/m1/s1
InChIKeyCPHYJXDBVYMROZ-BZSJEYESSA-N
XLogP3.58
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2R)-2-[[1-(4-methylphenyl)ethylamino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-[(2R)-2-[[1-(4-methylphenyl)ethylamino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (CID 67413519) is 2-[2-[(2R)-2-[[1-(4-methylphenyl)ethylamino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-[(2R)-2-[[1-(4-methylphenyl)ethylamino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-[(2R)-2-[[1-(4-methylphenyl)ethylamino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is Cc1ccc(C(C)NC[C@H]2CCC(=O)N2CCSc2nc(C(=O)O)cs2)cc1.
What is the InChIKey of 2-[2-[(2R)-2-[[1-(4-methylphenyl)ethylamino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is CPHYJXDBVYMROZ-BZSJEYESSA-N. The full InChI is InChI=1S/C20H25N3O3S2/c1-13-3-5-15(6-4-13)14(2)21-11-16-7-8-18(24)23(16)9-10-27-20-22-17(12-28-20)19(25)26/h3-6,12,14,16,21H,7-11H2,1-2H3,(H,25,26)/t14?,16-/m1/s1.
What are the key properties of 2-[2-[(2R)-2-[[1-(4-methylphenyl)ethylamino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
2-[2-[(2R)-2-[[1-(4-methylphenyl)ethylamino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 419.57 g/mol, XLogP of 3.58, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2R)-2-[[1-(4-methylphenyl)ethylamino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 67413519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).