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

C11H14N2O3S2 — CID 59752129

IUPAC2-[2-(2-methyl-5-oxopyrrolidin-1-yl)ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESCC1CCC(=O)N1CCSc1nc(C(=O)O)cs1
InChIInChI=1S/C11H14N2O3S2/c1-7-2-3-9(14)13(7)4-5-17-11-12-8(6-18-11)10(15)16/h6-7H,2-5H2,1H3,(H,15,16)
InChIKeyCSJUCSKMFAIMQA-UHFFFAOYSA-N
MW286.38 g/mol
LogP1.94
Rot. Bonds5

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

2-[2-(2-methyl-5-oxopyrrolidin-1-yl)ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 59752129) has the molecular formula C11H14N2O3S2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 2-[2-(2-methyl-5-oxopyrrolidin-1-yl)ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-(2-methyl-5-oxopyrrolidin-1-yl)ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
PubChem CID59752129
Molecular FormulaC11H14N2O3S2
Molecular Weight286.38 g/mol
Exact Mass286.04
IUPAC Name2-[2-(2-methyl-5-oxopyrrolidin-1-yl)ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESCC1CCC(=O)N1CCSc1nc(C(=O)O)cs1
InChIInChI=1S/C11H14N2O3S2/c1-7-2-3-9(14)13(7)4-5-17-11-12-8(6-18-11)10(15)16/h6-7H,2-5H2,1H3,(H,15,16)
InChIKeyCSJUCSKMFAIMQA-UHFFFAOYSA-N
XLogP1.94
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methyl-5-oxopyrrolidin-1-yl)ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-(2-methyl-5-oxopyrrolidin-1-yl)ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (CID 59752129) is 2-[2-(2-methyl-5-oxopyrrolidin-1-yl)ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-(2-methyl-5-oxopyrrolidin-1-yl)ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-(2-methyl-5-oxopyrrolidin-1-yl)ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is CC1CCC(=O)N1CCSc1nc(C(=O)O)cs1.
What is the InChIKey of 2-[2-(2-methyl-5-oxopyrrolidin-1-yl)ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is CSJUCSKMFAIMQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3S2/c1-7-2-3-9(14)13(7)4-5-17-11-12-8(6-18-11)10(15)16/h6-7H,2-5H2,1H3,(H,15,16).
What are the key properties of 2-[2-(2-methyl-5-oxopyrrolidin-1-yl)ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
2-[2-(2-methyl-5-oxopyrrolidin-1-yl)ethylsulfanyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 286.38 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methyl-5-oxopyrrolidin-1-yl)ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 59752129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).