ethyl 5-acetyl-2-[amino(cyclopropyl)methyl]-1,3-thiazole-4-carboxylate

C12H16N2O3S — CID 107380026

IUPACethyl 5-acetyl-2-[amino(cyclopropyl)methyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(C(N)C2CC2)sc1C(C)=O
InChIInChI=1S/C12H16N2O3S/c1-3-17-12(16)9-10(6(2)15)18-11(14-9)8(13)7-4-5-7/h7-8H,3-5,13H2,1-2H3
InChIKeyPIKONVXHEGHTNS-UHFFFAOYSA-N
MW268.34 g/mol
LogP1.93
Rot. Bonds5

About ethyl 5-acetyl-2-[amino(cyclopropyl)methyl]-1,3-thiazole-4-carboxylate

ethyl 5-acetyl-2-[amino(cyclopropyl)methyl]-1,3-thiazole-4-carboxylate (PubChem CID 107380026) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is ethyl 5-acetyl-2-[amino(cyclopropyl)methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-2-[amino(cyclopropyl)methyl]-1,3-thiazole-4-carboxylate
PubChem CID107380026
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Nameethyl 5-acetyl-2-[amino(cyclopropyl)methyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(C(N)C2CC2)sc1C(C)=O
InChIInChI=1S/C12H16N2O3S/c1-3-17-12(16)9-10(6(2)15)18-11(14-9)8(13)7-4-5-7/h7-8H,3-5,13H2,1-2H3
InChIKeyPIKONVXHEGHTNS-UHFFFAOYSA-N
XLogP1.93
TPSA82.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-acetyl-2-(1-ethoxy-2,2-dimethylpropyl)-1,3-thiazole-4-carboxylate
CID 107376490
ethyl 5-acetyl-2-(4-methylcyclohexyl)-1,3-thiazole-4-carboxylate
CID 107376074
ethyl 5-acetyl-2-(2-aminopropyl)-1,3-thiazole-4-carboxylate
CID 107380163
ethyl 5-acetyl-2-(thian-4-ylmethylamino)-1,3-thiazole-4-carboxylate
CID 107378342
ethyl 2-[cyclopropyl(methoxy)methyl]-5-methyl-1,3-thiazole-4-carboxylate
CID 116705209
2-[amino(cyclopropyl)methyl]-4-propyl-1,3-thiazole-5-carboxylic acid
CID 114358453
ethyl 5-acetyl-2-[cyclopentyl(ethyl)amino]-1,3-thiazole-4-carboxylate
CID 107377280
5-acetyl-2-methyl-1,3-thiazole-4-carboxamide;azane;ethyl 5-acetyl-2-methyl-1,3-thiazole-4-carboxylate
CID 158653673
ethyl 5-acetyl-2-[(5-oxopyrrolidin-2-yl)methylamino]-1,3-thiazole-4-carboxylate
CID 107377989
ethyl 5-acetyl-2-(methylaminomethyl)-1,3-thiazole-4-carboxylate
CID 107380120
ethyl 5-acetyl-2-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-thiazole-4-carboxylate
CID 107377816
ethyl 5-acetyl-2-(2,2-difluoroethylamino)-1,3-thiazole-4-carboxylate
CID 107378177

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-2-[amino(cyclopropyl)methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 5-acetyl-2-[amino(cyclopropyl)methyl]-1,3-thiazole-4-carboxylate (CID 107380026) is ethyl 5-acetyl-2-[amino(cyclopropyl)methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-2-[amino(cyclopropyl)methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 5-acetyl-2-[amino(cyclopropyl)methyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(C(N)C2CC2)sc1C(C)=O.
What is the InChIKey of ethyl 5-acetyl-2-[amino(cyclopropyl)methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is PIKONVXHEGHTNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-3-17-12(16)9-10(6(2)15)18-11(14-9)8(13)7-4-5-7/h7-8H,3-5,13H2,1-2H3.
What are the key properties of ethyl 5-acetyl-2-[amino(cyclopropyl)methyl]-1,3-thiazole-4-carboxylate?
ethyl 5-acetyl-2-[amino(cyclopropyl)methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 268.34 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-2-[amino(cyclopropyl)methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 107380026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).