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'}

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Related Compounds

methyl 2-[(4-chlorobenzoyl)amino]-1,3-thiazole-5-carboxylate
CID 18103549
methyl 2-[[2-(4-methylphenyl)acetyl]amino]-1,3-thiazole-5-carboxylate
CID 18103773
methyl 2-(isoindole-2-carbonylamino)-1,3-thiazole-5-carboxylate
CID 87562643
methyl 2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-1,3-thiazole-5-carboxylate
CID 18103641
methyl 2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)-1,3-thiazole-5-carboxylate
CID 18139260
methyl 2-(3-iodo-2-methylanilino)-1,3-thiazole-5-carboxylate
CID 114258140
methyl 2-[(3,4-difluorobenzoyl)amino]-1,3-thiazole-5-carboxylate
CID 18103744
methyl 2-[(2-methylfuran-3-carbonyl)amino]-1,3-thiazole-5-carboxylate
CID 18103755
N-(5-acetyl-1,3-thiazol-2-yl)acetamide;hydrobromide
CID 141437106
methyl 2-[[2-(4-pyrrol-1-ylphenyl)acetyl]amino]-1,3-thiazole-5-carboxylate
CID 31911755
methyl 2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate
CID 18103683
methyl 2-[(3-fluorobenzoyl)amino]-1,3-thiazole-5-carboxylate
CID 17415241

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).