methyl 4-cyclopropyl-2-(3-methylbut-2-enoylamino)-1,3-thiazole-5-carboxylate

C13H16N2O3S — CID 75433897

IUPACmethyl 4-cyclopropyl-2-(3-methylbut-2-enoylamino)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC(=O)C=C(C)C)nc1C1CC1
InChIInChI=1S/C13H16N2O3S/c1-7(2)6-9(16)14-13-15-10(8-4-5-8)11(19-13)12(17)18-3/h6,8H,4-5H2,1-3H3,(H,14,15,16)
InChIKeyOVRMAADILHBOBO-UHFFFAOYSA-N
MW280.35 g/mol
LogP2.71
Rot. Bonds4

About methyl 4-cyclopropyl-2-(3-methylbut-2-enoylamino)-1,3-thiazole-5-carboxylate

methyl 4-cyclopropyl-2-(3-methylbut-2-enoylamino)-1,3-thiazole-5-carboxylate (PubChem CID 75433897) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is methyl 4-cyclopropyl-2-(3-methylbut-2-enoylamino)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-cyclopropyl-2-(3-methylbut-2-enoylamino)-1,3-thiazole-5-carboxylate
PubChem CID75433897
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Namemethyl 4-cyclopropyl-2-(3-methylbut-2-enoylamino)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC(=O)C=C(C)C)nc1C1CC1
InChIInChI=1S/C13H16N2O3S/c1-7(2)6-9(16)14-13-15-10(8-4-5-8)11(19-13)12(17)18-3/h6,8H,4-5H2,1-3H3,(H,14,15,16)
InChIKeyOVRMAADILHBOBO-UHFFFAOYSA-N
XLogP2.71
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 52.71
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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Frequently Asked Questions

What is the IUPAC name of methyl 4-cyclopropyl-2-(3-methylbut-2-enoylamino)-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-cyclopropyl-2-(3-methylbut-2-enoylamino)-1,3-thiazole-5-carboxylate (CID 75433897) is methyl 4-cyclopropyl-2-(3-methylbut-2-enoylamino)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-cyclopropyl-2-(3-methylbut-2-enoylamino)-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-cyclopropyl-2-(3-methylbut-2-enoylamino)-1,3-thiazole-5-carboxylate is COC(=O)c1sc(NC(=O)C=C(C)C)nc1C1CC1.
What is the InChIKey of methyl 4-cyclopropyl-2-(3-methylbut-2-enoylamino)-1,3-thiazole-5-carboxylate?
The InChIKey is OVRMAADILHBOBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-7(2)6-9(16)14-13-15-10(8-4-5-8)11(19-13)12(17)18-3/h6,8H,4-5H2,1-3H3,(H,14,15,16).
What are the key properties of methyl 4-cyclopropyl-2-(3-methylbut-2-enoylamino)-1,3-thiazole-5-carboxylate?
methyl 4-cyclopropyl-2-(3-methylbut-2-enoylamino)-1,3-thiazole-5-carboxylate has a molecular weight of 280.35 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyclopropyl-2-(3-methylbut-2-enoylamino)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 75433897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).