4-(5-methyl-1,3-thiazol-2-yl)-4-oxobutanoic acid

C8H9NO3S — CID 58514957

IUPAC4-(5-methyl-1,3-thiazol-2-yl)-4-oxobutanoic acid
SMILESCc1cnc(C(=O)CCC(=O)O)s1
InChIInChI=1S/C8H9NO3S/c1-5-4-9-8(13-5)6(10)2-3-7(11)12/h4H,2-3H2,1H3,(H,11,12)
InChIKeyLAMFWOTWJXOWDS-UHFFFAOYSA-N
MW199.23 g/mol
LogP1.50
Rot. Bonds4

About 4-(5-methyl-1,3-thiazol-2-yl)-4-oxobutanoic acid

4-(5-methyl-1,3-thiazol-2-yl)-4-oxobutanoic acid (PubChem CID 58514957) has the molecular formula C8H9NO3S and a molecular weight of 199.23 g/mol. Its IUPAC name is 4-(5-methyl-1,3-thiazol-2-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(5-methyl-1,3-thiazol-2-yl)-4-oxobutanoic acid
PubChem CID58514957
Molecular FormulaC8H9NO3S
Molecular Weight199.23 g/mol
Exact Mass199.03
IUPAC Name4-(5-methyl-1,3-thiazol-2-yl)-4-oxobutanoic acid
SMILESCc1cnc(C(=O)CCC(=O)O)s1
InChIInChI=1S/C8H9NO3S/c1-5-4-9-8(13-5)6(10)2-3-7(11)12/h4H,2-3H2,1H3,(H,11,12)
InChIKeyLAMFWOTWJXOWDS-UHFFFAOYSA-N
XLogP1.50
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.23
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(5-methyl-1,3-thiazol-2-yl)-4-oxobutanoic acid?
The IUPAC name of 4-(5-methyl-1,3-thiazol-2-yl)-4-oxobutanoic acid (CID 58514957) is 4-(5-methyl-1,3-thiazol-2-yl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(5-methyl-1,3-thiazol-2-yl)-4-oxobutanoic acid?
The canonical SMILES for 4-(5-methyl-1,3-thiazol-2-yl)-4-oxobutanoic acid is Cc1cnc(C(=O)CCC(=O)O)s1.
What is the InChIKey of 4-(5-methyl-1,3-thiazol-2-yl)-4-oxobutanoic acid?
The InChIKey is LAMFWOTWJXOWDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3S/c1-5-4-9-8(13-5)6(10)2-3-7(11)12/h4H,2-3H2,1H3,(H,11,12).
What are the key properties of 4-(5-methyl-1,3-thiazol-2-yl)-4-oxobutanoic acid?
4-(5-methyl-1,3-thiazol-2-yl)-4-oxobutanoic acid has a molecular weight of 199.23 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methyl-1,3-thiazol-2-yl)-4-oxobutanoic acid is sourced from PubChem (CID 58514957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).