2-[2-[(2R)-2-[[ethyl(2-methylprop-2-enyl)amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

C17H25N3O3S2 — CID 67409381

IUPAC2-[2-[(2R)-2-[[ethyl(2-methylprop-2-enyl)amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESC=C(C)CN(CC)C[C@H]1CCC(=O)N1CCSc1nc(C(=O)O)cs1
InChIInChI=1S/C17H25N3O3S2/c1-4-19(9-12(2)3)10-13-5-6-15(21)20(13)7-8-24-17-18-14(11-25-17)16(22)23/h11,13H,2,4-10H2,1,3H3,(H,22,23)/t13-/m1/s1
InChIKeyLXFZQJOOZYXEAA-CYBMUJFWSA-N
MW383.54 g/mol
LogP2.82
Rot. Bonds10

About 2-[2-[(2R)-2-[[ethyl(2-methylprop-2-enyl)amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

2-[2-[(2R)-2-[[ethyl(2-methylprop-2-enyl)amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 67409381) has the molecular formula C17H25N3O3S2 and a molecular weight of 383.54 g/mol. Its IUPAC name is 2-[2-[(2R)-2-[[ethyl(2-methylprop-2-enyl)amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(2R)-2-[[ethyl(2-methylprop-2-enyl)amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
PubChem CID67409381
Molecular FormulaC17H25N3O3S2
Molecular Weight383.54 g/mol
Exact Mass383.13
IUPAC Name2-[2-[(2R)-2-[[ethyl(2-methylprop-2-enyl)amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESC=C(C)CN(CC)C[C@H]1CCC(=O)N1CCSc1nc(C(=O)O)cs1
InChIInChI=1S/C17H25N3O3S2/c1-4-19(9-12(2)3)10-13-5-6-15(21)20(13)7-8-24-17-18-14(11-25-17)16(22)23/h11,13H,2,4-10H2,1,3H3,(H,22,23)/t13-/m1/s1
InChIKeyLXFZQJOOZYXEAA-CYBMUJFWSA-N
XLogP2.82
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2R)-2-[[ethyl(2-methylprop-2-enyl)amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-[(2R)-2-[[ethyl(2-methylprop-2-enyl)amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (CID 67409381) is 2-[2-[(2R)-2-[[ethyl(2-methylprop-2-enyl)amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-[(2R)-2-[[ethyl(2-methylprop-2-enyl)amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-[(2R)-2-[[ethyl(2-methylprop-2-enyl)amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is C=C(C)CN(CC)C[C@H]1CCC(=O)N1CCSc1nc(C(=O)O)cs1.
What is the InChIKey of 2-[2-[(2R)-2-[[ethyl(2-methylprop-2-enyl)amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is LXFZQJOOZYXEAA-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H25N3O3S2/c1-4-19(9-12(2)3)10-13-5-6-15(21)20(13)7-8-24-17-18-14(11-25-17)16(22)23/h11,13H,2,4-10H2,1,3H3,(H,22,23)/t13-/m1/s1.
What are the key properties of 2-[2-[(2R)-2-[[ethyl(2-methylprop-2-enyl)amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
2-[2-[(2R)-2-[[ethyl(2-methylprop-2-enyl)amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 383.54 g/mol, XLogP of 2.82, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2R)-2-[[ethyl(2-methylprop-2-enyl)amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 67409381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).