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

C15H23N3O4S2 — CID 67409515

IUPAC2-[2-[(2R)-2-[[2-methoxyethyl(methyl)amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESCOCCN(C)C[C@H]1CCC(=O)N1CCSc1nc(C(=O)O)cs1
InChIInChI=1S/C15H23N3O4S2/c1-17(5-7-22-2)9-11-3-4-13(19)18(11)6-8-23-15-16-12(10-24-15)14(20)21/h10-11H,3-9H2,1-2H3,(H,20,21)/t11-/m1/s1
InChIKeyRHCKBOSJKXRQQN-LLVKDONJSA-N
MW373.50 g/mol
LogP1.50
Rot. Bonds10

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

2-[2-[(2R)-2-[[2-methoxyethyl(methyl)amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 67409515) has the molecular formula C15H23N3O4S2 and a molecular weight of 373.50 g/mol. Its IUPAC name is 2-[2-[(2R)-2-[[2-methoxyethyl(methyl)amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(2R)-2-[[2-methoxyethyl(methyl)amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
PubChem CID67409515
Molecular FormulaC15H23N3O4S2
Molecular Weight373.50 g/mol
Exact Mass373.11
IUPAC Name2-[2-[(2R)-2-[[2-methoxyethyl(methyl)amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESCOCCN(C)C[C@H]1CCC(=O)N1CCSc1nc(C(=O)O)cs1
InChIInChI=1S/C15H23N3O4S2/c1-17(5-7-22-2)9-11-3-4-13(19)18(11)6-8-23-15-16-12(10-24-15)14(20)21/h10-11H,3-9H2,1-2H3,(H,20,21)/t11-/m1/s1
InChIKeyRHCKBOSJKXRQQN-LLVKDONJSA-N
XLogP1.50
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2R)-2-[[2-methoxyethyl(methyl)amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-[(2R)-2-[[2-methoxyethyl(methyl)amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (CID 67409515) is 2-[2-[(2R)-2-[[2-methoxyethyl(methyl)amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-[(2R)-2-[[2-methoxyethyl(methyl)amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-[(2R)-2-[[2-methoxyethyl(methyl)amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is COCCN(C)C[C@H]1CCC(=O)N1CCSc1nc(C(=O)O)cs1.
What is the InChIKey of 2-[2-[(2R)-2-[[2-methoxyethyl(methyl)amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is RHCKBOSJKXRQQN-LLVKDONJSA-N. The full InChI is InChI=1S/C15H23N3O4S2/c1-17(5-7-22-2)9-11-3-4-13(19)18(11)6-8-23-15-16-12(10-24-15)14(20)21/h10-11H,3-9H2,1-2H3,(H,20,21)/t11-/m1/s1.
What are the key properties of 2-[2-[(2R)-2-[[2-methoxyethyl(methyl)amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
2-[2-[(2R)-2-[[2-methoxyethyl(methyl)amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 373.50 g/mol, XLogP of 1.50, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2R)-2-[[2-methoxyethyl(methyl)amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 67409515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).