3-methyl-5-[methyl-(1-methyl-5-oxopyrrolidine-3-carbonyl)amino]-1,2-thiazole-4-carboxylic acid

C12H15N3O4S — CID 79402961

IUPAC3-methyl-5-[methyl-(1-methyl-5-oxopyrrolidine-3-carbonyl)amino]-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(N(C)C(=O)C2CC(=O)N(C)C2)c1C(=O)O
InChIInChI=1S/C12H15N3O4S/c1-6-9(12(18)19)11(20-13-6)15(3)10(17)7-4-8(16)14(2)5-7/h7H,4-5H2,1-3H3,(H,18,19)
InChIKeyQSEXFVHFMHHKEK-UHFFFAOYSA-N
MW297.34 g/mol
LogP0.59
Rot. Bonds3

About 3-methyl-5-[methyl-(1-methyl-5-oxopyrrolidine-3-carbonyl)amino]-1,2-thiazole-4-carboxylic acid

3-methyl-5-[methyl-(1-methyl-5-oxopyrrolidine-3-carbonyl)amino]-1,2-thiazole-4-carboxylic acid (PubChem CID 79402961) has the molecular formula C12H15N3O4S and a molecular weight of 297.34 g/mol. Its IUPAC name is 3-methyl-5-[methyl-(1-methyl-5-oxopyrrolidine-3-carbonyl)amino]-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-[methyl-(1-methyl-5-oxopyrrolidine-3-carbonyl)amino]-1,2-thiazole-4-carboxylic acid
PubChem CID79402961
Molecular FormulaC12H15N3O4S
Molecular Weight297.34 g/mol
Exact Mass297.08
IUPAC Name3-methyl-5-[methyl-(1-methyl-5-oxopyrrolidine-3-carbonyl)amino]-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(N(C)C(=O)C2CC(=O)N(C)C2)c1C(=O)O
InChIInChI=1S/C12H15N3O4S/c1-6-9(12(18)19)11(20-13-6)15(3)10(17)7-4-8(16)14(2)5-7/h7H,4-5H2,1-3H3,(H,18,19)
InChIKeyQSEXFVHFMHHKEK-UHFFFAOYSA-N
XLogP0.59
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[methyl-(1-methyl-5-oxopyrrolidine-3-carbonyl)amino]-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 3-methyl-5-[methyl-(1-methyl-5-oxopyrrolidine-3-carbonyl)amino]-1,2-thiazole-4-carboxylic acid (CID 79402961) is 3-methyl-5-[methyl-(1-methyl-5-oxopyrrolidine-3-carbonyl)amino]-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 3-methyl-5-[methyl-(1-methyl-5-oxopyrrolidine-3-carbonyl)amino]-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 3-methyl-5-[methyl-(1-methyl-5-oxopyrrolidine-3-carbonyl)amino]-1,2-thiazole-4-carboxylic acid is Cc1nsc(N(C)C(=O)C2CC(=O)N(C)C2)c1C(=O)O.
What is the InChIKey of 3-methyl-5-[methyl-(1-methyl-5-oxopyrrolidine-3-carbonyl)amino]-1,2-thiazole-4-carboxylic acid?
The InChIKey is QSEXFVHFMHHKEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4S/c1-6-9(12(18)19)11(20-13-6)15(3)10(17)7-4-8(16)14(2)5-7/h7H,4-5H2,1-3H3,(H,18,19).
What are the key properties of 3-methyl-5-[methyl-(1-methyl-5-oxopyrrolidine-3-carbonyl)amino]-1,2-thiazole-4-carboxylic acid?
3-methyl-5-[methyl-(1-methyl-5-oxopyrrolidine-3-carbonyl)amino]-1,2-thiazole-4-carboxylic acid has a molecular weight of 297.34 g/mol, XLogP of 0.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[methyl-(1-methyl-5-oxopyrrolidine-3-carbonyl)amino]-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 79402961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).