3-methyl-4-(4-methyl-2-oxo-1,3-thiazol-3-yl)but-2-enoic acid

C9H11NO3S — CID 77005793

IUPAC3-methyl-4-(4-methyl-2-oxo-1,3-thiazol-3-yl)but-2-enoic acid
SMILESCC(=CC(=O)O)Cn1c(C)csc1=O
InChIInChI=1S/C9H11NO3S/c1-6(3-8(11)12)4-10-7(2)5-14-9(10)13/h3,5H,4H2,1-2H3,(H,11,12)
InChIKeyLUZZVSDSCWIXMN-UHFFFAOYSA-N
MW213.26 g/mol
LogP1.25
Rot. Bonds3

About 3-methyl-4-(4-methyl-2-oxo-1,3-thiazol-3-yl)but-2-enoic acid

3-methyl-4-(4-methyl-2-oxo-1,3-thiazol-3-yl)but-2-enoic acid (PubChem CID 77005793) has the molecular formula C9H11NO3S and a molecular weight of 213.26 g/mol. Its IUPAC name is 3-methyl-4-(4-methyl-2-oxo-1,3-thiazol-3-yl)but-2-enoic acid.

Molecular Properties

Compound Name3-methyl-4-(4-methyl-2-oxo-1,3-thiazol-3-yl)but-2-enoic acid
PubChem CID77005793
Molecular FormulaC9H11NO3S
Molecular Weight213.26 g/mol
Exact Mass213.05
IUPAC Name3-methyl-4-(4-methyl-2-oxo-1,3-thiazol-3-yl)but-2-enoic acid
SMILESCC(=CC(=O)O)Cn1c(C)csc1=O
InChIInChI=1S/C9H11NO3S/c1-6(3-8(11)12)4-10-7(2)5-14-9(10)13/h3,5H,4H2,1-2H3,(H,11,12)
InChIKeyLUZZVSDSCWIXMN-UHFFFAOYSA-N
XLogP1.25
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(4-methyl-2-oxo-1,3-thiazol-3-yl)but-2-enoic acid?
The IUPAC name of 3-methyl-4-(4-methyl-2-oxo-1,3-thiazol-3-yl)but-2-enoic acid (CID 77005793) is 3-methyl-4-(4-methyl-2-oxo-1,3-thiazol-3-yl)but-2-enoic acid.
What is the SMILES notation for 3-methyl-4-(4-methyl-2-oxo-1,3-thiazol-3-yl)but-2-enoic acid?
The canonical SMILES for 3-methyl-4-(4-methyl-2-oxo-1,3-thiazol-3-yl)but-2-enoic acid is CC(=CC(=O)O)Cn1c(C)csc1=O.
What is the InChIKey of 3-methyl-4-(4-methyl-2-oxo-1,3-thiazol-3-yl)but-2-enoic acid?
The InChIKey is LUZZVSDSCWIXMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3S/c1-6(3-8(11)12)4-10-7(2)5-14-9(10)13/h3,5H,4H2,1-2H3,(H,11,12).
What are the key properties of 3-methyl-4-(4-methyl-2-oxo-1,3-thiazol-3-yl)but-2-enoic acid?
3-methyl-4-(4-methyl-2-oxo-1,3-thiazol-3-yl)but-2-enoic acid has a molecular weight of 213.26 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(4-methyl-2-oxo-1,3-thiazol-3-yl)but-2-enoic acid is sourced from PubChem (CID 77005793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).