ethyl 4-(3-methylbut-2-enylcarbamoyl)-1,3-thiazole-2-carboxylate

C12H16N2O3S — CID 106197397

IUPACethyl 4-(3-methylbut-2-enylcarbamoyl)-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(C(=O)NCC=C(C)C)cs1
InChIInChI=1S/C12H16N2O3S/c1-4-17-12(16)11-14-9(7-18-11)10(15)13-6-5-8(2)3/h5,7H,4,6H2,1-3H3,(H,13,15)
InChIKeyXMBHYAYCTAXQFB-UHFFFAOYSA-N
MW268.34 g/mol
LogP2.02
Rot. Bonds5

About ethyl 4-(3-methylbut-2-enylcarbamoyl)-1,3-thiazole-2-carboxylate

ethyl 4-(3-methylbut-2-enylcarbamoyl)-1,3-thiazole-2-carboxylate (PubChem CID 106197397) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is ethyl 4-(3-methylbut-2-enylcarbamoyl)-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-methylbut-2-enylcarbamoyl)-1,3-thiazole-2-carboxylate
PubChem CID106197397
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Nameethyl 4-(3-methylbut-2-enylcarbamoyl)-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(C(=O)NCC=C(C)C)cs1
InChIInChI=1S/C12H16N2O3S/c1-4-17-12(16)11-14-9(7-18-11)10(15)13-6-5-8(2)3/h5,7H,4,6H2,1-3H3,(H,13,15)
InChIKeyXMBHYAYCTAXQFB-UHFFFAOYSA-N
XLogP2.02
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[2-(diethylamino)ethylcarbamoyl]-1,3-thiazole-2-carboxylate
CID 116697620
ethyl 4-[3-(diethylamino)propylcarbamoyl]-1,3-thiazole-2-carboxylate
CID 116697639
ethyl 4-[(5-methylthiophen-2-yl)methylcarbamoyl]-1,3-thiazole-2-carboxylate
CID 116697952
ethyl 4-[(5-methylfuran-2-yl)methylcarbamoyl]-1,3-thiazole-2-carboxylate
CID 116697972
ethyl 4-[2-(ethylsulfamoyl)ethylcarbamoyl]-1,3-thiazole-2-carboxylate
CID 106341808
ethyl 4-[(1-methylcyclopropyl)carbamoyl]-1,3-thiazole-2-carboxylate
CID 116698267
ethyl 4-[2-[2-methoxyethyl(methyl)amino]ethylcarbamoyl]-1,3-thiazole-2-carboxylate
CID 116697982
ethyl 4-(cyclopent-3-en-1-ylcarbamoyl)-1,3-thiazole-2-carboxylate
CID 116698257
ethyl 4-[(2,6-dimethylphenyl)carbamoyl]-1,3-thiazole-2-carboxylate
CID 116697663
ethyl 4-[2-[cyclopropyl(methyl)amino]ethylcarbamoyl]-1,3-thiazole-2-carboxylate
CID 116697992
ethyl 4-[(3,5-difluorophenyl)carbamoyl]-1,3-thiazole-2-carboxylate
CID 116697662
ethyl 4-(4-methylsulfinylbutan-2-ylcarbamoyl)-1,3-thiazole-2-carboxylate
CID 116698275

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-methylbut-2-enylcarbamoyl)-1,3-thiazole-2-carboxylate?
The IUPAC name of ethyl 4-(3-methylbut-2-enylcarbamoyl)-1,3-thiazole-2-carboxylate (CID 106197397) is ethyl 4-(3-methylbut-2-enylcarbamoyl)-1,3-thiazole-2-carboxylate.
What is the SMILES notation for ethyl 4-(3-methylbut-2-enylcarbamoyl)-1,3-thiazole-2-carboxylate?
The canonical SMILES for ethyl 4-(3-methylbut-2-enylcarbamoyl)-1,3-thiazole-2-carboxylate is CCOC(=O)c1nc(C(=O)NCC=C(C)C)cs1.
What is the InChIKey of ethyl 4-(3-methylbut-2-enylcarbamoyl)-1,3-thiazole-2-carboxylate?
The InChIKey is XMBHYAYCTAXQFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-4-17-12(16)11-14-9(7-18-11)10(15)13-6-5-8(2)3/h5,7H,4,6H2,1-3H3,(H,13,15).
What are the key properties of ethyl 4-(3-methylbut-2-enylcarbamoyl)-1,3-thiazole-2-carboxylate?
ethyl 4-(3-methylbut-2-enylcarbamoyl)-1,3-thiazole-2-carboxylate has a molecular weight of 268.34 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-methylbut-2-enylcarbamoyl)-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 106197397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).