methyl 2-(3-methylbut-2-enoylamino)-1,3-thiazole-5-carboxylate

C10H12N2O3S — CID 30709011

IUPACmethyl 2-(3-methylbut-2-enoylamino)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(NC(=O)C=C(C)C)s1
InChIInChI=1S/C10H12N2O3S/c1-6(2)4-8(13)12-10-11-5-7(16-10)9(14)15-3/h4-5H,1-3H3,(H,11,12,13)
InChIKeyWRDVAAHCCUSJJO-UHFFFAOYSA-N
MW240.28 g/mol
LogP1.83
Rot. Bonds3

About methyl 2-(3-methylbut-2-enoylamino)-1,3-thiazole-5-carboxylate

methyl 2-(3-methylbut-2-enoylamino)-1,3-thiazole-5-carboxylate (PubChem CID 30709011) has the molecular formula C10H12N2O3S and a molecular weight of 240.28 g/mol. Its IUPAC name is methyl 2-(3-methylbut-2-enoylamino)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-methylbut-2-enoylamino)-1,3-thiazole-5-carboxylate
PubChem CID30709011
Molecular FormulaC10H12N2O3S
Molecular Weight240.28 g/mol
Exact Mass240.06
IUPAC Namemethyl 2-(3-methylbut-2-enoylamino)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(NC(=O)C=C(C)C)s1
InChIInChI=1S/C10H12N2O3S/c1-6(2)4-8(13)12-10-11-5-7(16-10)9(14)15-3/h4-5H,1-3H3,(H,11,12,13)
InChIKeyWRDVAAHCCUSJJO-UHFFFAOYSA-N
XLogP1.83
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-(3-methylbut-2-enoylamino)-1,3-thiazole-5-carboxylate 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-(3-methylbut-2-enoylamino)-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-(3-methylbut-2-enoylamino)-1,3-thiazole-5-carboxylate (CID 30709011) is methyl 2-(3-methylbut-2-enoylamino)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-(3-methylbut-2-enoylamino)-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-(3-methylbut-2-enoylamino)-1,3-thiazole-5-carboxylate is COC(=O)c1cnc(NC(=O)C=C(C)C)s1.
What is the InChIKey of methyl 2-(3-methylbut-2-enoylamino)-1,3-thiazole-5-carboxylate?
The InChIKey is WRDVAAHCCUSJJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O3S/c1-6(2)4-8(13)12-10-11-5-7(16-10)9(14)15-3/h4-5H,1-3H3,(H,11,12,13).
What are the key properties of methyl 2-(3-methylbut-2-enoylamino)-1,3-thiazole-5-carboxylate?
methyl 2-(3-methylbut-2-enoylamino)-1,3-thiazole-5-carboxylate has a molecular weight of 240.28 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-methylbut-2-enoylamino)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 30709011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).