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

C10H13NO3S — CID 77076280

IUPACmethyl 2-methyl-4-(4-methyl-2-oxo-1,3-thiazol-3-yl)but-2-enoate
SMILESCOC(=O)C(C)=CCn1c(C)csc1=O
InChIInChI=1S/C10H13NO3S/c1-7(9(12)14-3)4-5-11-8(2)6-15-10(11)13/h4,6H,5H2,1-3H3
InChIKeyNWLGQQCVAOPYTC-UHFFFAOYSA-N
MW227.28 g/mol
LogP1.34
Rot. Bonds3

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

methyl 2-methyl-4-(4-methyl-2-oxo-1,3-thiazol-3-yl)but-2-enoate (PubChem CID 77076280) has the molecular formula C10H13NO3S and a molecular weight of 227.28 g/mol. Its IUPAC name is methyl 2-methyl-4-(4-methyl-2-oxo-1,3-thiazol-3-yl)but-2-enoate.

Molecular Properties

Compound Namemethyl 2-methyl-4-(4-methyl-2-oxo-1,3-thiazol-3-yl)but-2-enoate
PubChem CID77076280
Molecular FormulaC10H13NO3S
Molecular Weight227.28 g/mol
Exact Mass227.06
IUPAC Namemethyl 2-methyl-4-(4-methyl-2-oxo-1,3-thiazol-3-yl)but-2-enoate
SMILESCOC(=O)C(C)=CCn1c(C)csc1=O
InChIInChI=1S/C10H13NO3S/c1-7(9(12)14-3)4-5-11-8(2)6-15-10(11)13/h4,6H,5H2,1-3H3
InChIKeyNWLGQQCVAOPYTC-UHFFFAOYSA-N
XLogP1.34
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-methyl-4-(4-methyl-2-oxo-1,3-thiazol-3-yl)but-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-(4-methyl-2-oxo-1,3-thiazol-3-yl)but-2-enoate?
The IUPAC name of methyl 2-methyl-4-(4-methyl-2-oxo-1,3-thiazol-3-yl)but-2-enoate (CID 77076280) is methyl 2-methyl-4-(4-methyl-2-oxo-1,3-thiazol-3-yl)but-2-enoate.
What is the SMILES notation for methyl 2-methyl-4-(4-methyl-2-oxo-1,3-thiazol-3-yl)but-2-enoate?
The canonical SMILES for methyl 2-methyl-4-(4-methyl-2-oxo-1,3-thiazol-3-yl)but-2-enoate is COC(=O)C(C)=CCn1c(C)csc1=O.
What is the InChIKey of methyl 2-methyl-4-(4-methyl-2-oxo-1,3-thiazol-3-yl)but-2-enoate?
The InChIKey is NWLGQQCVAOPYTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3S/c1-7(9(12)14-3)4-5-11-8(2)6-15-10(11)13/h4,6H,5H2,1-3H3.
What are the key properties of methyl 2-methyl-4-(4-methyl-2-oxo-1,3-thiazol-3-yl)but-2-enoate?
methyl 2-methyl-4-(4-methyl-2-oxo-1,3-thiazol-3-yl)but-2-enoate has a molecular weight of 227.28 g/mol, XLogP of 1.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-(4-methyl-2-oxo-1,3-thiazol-3-yl)but-2-enoate is sourced from PubChem (CID 77076280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).