4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid

C9H12N2O3S — CID 782759

IUPAC4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid
SMILESCc1nc(NC(=O)CCC(=O)O)sc1C
InChIInChI=1S/C9H12N2O3S/c1-5-6(2)15-9(10-5)11-7(12)3-4-8(13)14/h3-4H2,1-2H3,(H,13,14)(H,10,11,12)
InChIKeyJXKCUPZVQVCDTB-UHFFFAOYSA-N
MW228.27 g/mol
LogP1.56
Rot. Bonds4

About 4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid

4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid (PubChem CID 782759) has the molecular formula C9H12N2O3S and a molecular weight of 228.27 g/mol. Its IUPAC name is 4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid
PubChem CID782759
Molecular FormulaC9H12N2O3S
Molecular Weight228.27 g/mol
Exact Mass228.06
IUPAC Name4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid
SMILESCc1nc(NC(=O)CCC(=O)O)sc1C
InChIInChI=1S/C9H12N2O3S/c1-5-6(2)15-9(10-5)11-7(12)3-4-8(13)14/h3-4H2,1-2H3,(H,13,14)(H,10,11,12)
InChIKeyJXKCUPZVQVCDTB-UHFFFAOYSA-N
XLogP1.56
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid?
The IUPAC name of 4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid (CID 782759) is 4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid is Cc1nc(NC(=O)CCC(=O)O)sc1C.
What is the InChIKey of 4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid?
The InChIKey is JXKCUPZVQVCDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3S/c1-5-6(2)15-9(10-5)11-7(12)3-4-8(13)14/h3-4H2,1-2H3,(H,13,14)(H,10,11,12).
What are the key properties of 4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid?
4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid has a molecular weight of 228.27 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 782759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).