methyl 5-acetyl-2-(1,2-oxazol-3-ylmethylamino)-1,3-thiazole-4-carboxylate

C11H11N3O4S — CID 106697919

IUPACmethyl 5-acetyl-2-(1,2-oxazol-3-ylmethylamino)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(NCc2ccon2)sc1C(C)=O
InChIInChI=1S/C11H11N3O4S/c1-6(15)9-8(10(16)17-2)13-11(19-9)12-5-7-3-4-18-14-7/h3-4H,5H2,1-2H3,(H,12,13)
InChIKeyUGLNADACLJMMND-UHFFFAOYSA-N
MW281.29 g/mol
LogP1.73
Rot. Bonds5

About methyl 5-acetyl-2-(1,2-oxazol-3-ylmethylamino)-1,3-thiazole-4-carboxylate

methyl 5-acetyl-2-(1,2-oxazol-3-ylmethylamino)-1,3-thiazole-4-carboxylate (PubChem CID 106697919) has the molecular formula C11H11N3O4S and a molecular weight of 281.29 g/mol. Its IUPAC name is methyl 5-acetyl-2-(1,2-oxazol-3-ylmethylamino)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-acetyl-2-(1,2-oxazol-3-ylmethylamino)-1,3-thiazole-4-carboxylate
PubChem CID106697919
Molecular FormulaC11H11N3O4S
Molecular Weight281.29 g/mol
Exact Mass281.05
IUPAC Namemethyl 5-acetyl-2-(1,2-oxazol-3-ylmethylamino)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(NCc2ccon2)sc1C(C)=O
InChIInChI=1S/C11H11N3O4S/c1-6(15)9-8(10(16)17-2)13-11(19-9)12-5-7-3-4-18-14-7/h3-4H,5H2,1-2H3,(H,12,13)
InChIKeyUGLNADACLJMMND-UHFFFAOYSA-N
XLogP1.73
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 5-acetyl-2-[(4-methylphenyl)methylamino]-1,3-thiazole-4-carboxylate
CID 106696849
5-methyl-2-(1,2-oxazol-3-ylmethylamino)-1,3-thiazole-4-carboxylic acid
CID 115424938
methyl 5-acetyl-2-[(2-chlorophenyl)methylamino]-1,3-thiazole-4-carboxylate
CID 106696757
methyl 5-acetyl-2-[(2-methoxy-2-oxoethyl)amino]-1,3-thiazole-4-carboxylate
CID 106696783
methyl 5-acetyl-2-[(1-methylpyrazol-4-yl)methylamino]-1,3-thiazole-4-carboxylate
CID 106697343
methyl 2-(2-acetamidoethylamino)-5-acetyl-1,3-thiazole-4-carboxylate
CID 106697022
methyl 5-acetyl-2-[2-(1,3-thiazol-2-yl)ethylamino]-1,3-thiazole-4-carboxylate
CID 106697576
methyl 5-acetyl-2-(4-fluoroanilino)-1,3-thiazole-4-carboxylate
CID 106696803
methyl 5-acetyl-2-(2,4-dimethylanilino)-1,3-thiazole-4-carboxylate
CID 106696789
ethyl 5-acetyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-1,3-thiazole-4-carboxylate
CID 106411446
methyl 4-(1,2-oxazol-3-ylmethylamino)pyridine-2-carboxylate
CID 79492915
5-acetyl-2-[(5-chlorothiophen-2-yl)methylamino]-1,3-thiazole-4-carboxylic acid
CID 106697783

Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyl-2-(1,2-oxazol-3-ylmethylamino)-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 5-acetyl-2-(1,2-oxazol-3-ylmethylamino)-1,3-thiazole-4-carboxylate (CID 106697919) is methyl 5-acetyl-2-(1,2-oxazol-3-ylmethylamino)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 5-acetyl-2-(1,2-oxazol-3-ylmethylamino)-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 5-acetyl-2-(1,2-oxazol-3-ylmethylamino)-1,3-thiazole-4-carboxylate is COC(=O)c1nc(NCc2ccon2)sc1C(C)=O.
What is the InChIKey of methyl 5-acetyl-2-(1,2-oxazol-3-ylmethylamino)-1,3-thiazole-4-carboxylate?
The InChIKey is UGLNADACLJMMND-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O4S/c1-6(15)9-8(10(16)17-2)13-11(19-9)12-5-7-3-4-18-14-7/h3-4H,5H2,1-2H3,(H,12,13).
What are the key properties of methyl 5-acetyl-2-(1,2-oxazol-3-ylmethylamino)-1,3-thiazole-4-carboxylate?
methyl 5-acetyl-2-(1,2-oxazol-3-ylmethylamino)-1,3-thiazole-4-carboxylate has a molecular weight of 281.29 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetyl-2-(1,2-oxazol-3-ylmethylamino)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 106697919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).