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

C14H22N2O3S — CID 107377239

IUPACethyl 5-acetyl-2-[methyl(2-methylbutyl)amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(N(C)CC(C)CC)sc1C(C)=O
InChIInChI=1S/C14H22N2O3S/c1-6-9(3)8-16(5)14-15-11(13(18)19-7-2)12(20-14)10(4)17/h9H,6-8H2,1-5H3
InChIKeyBIBUEIPRCIIVDH-UHFFFAOYSA-N
MW298.41 g/mol
LogP3.00
Rot. Bonds7

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

ethyl 5-acetyl-2-[methyl(2-methylbutyl)amino]-1,3-thiazole-4-carboxylate (PubChem CID 107377239) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is ethyl 5-acetyl-2-[methyl(2-methylbutyl)amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-2-[methyl(2-methylbutyl)amino]-1,3-thiazole-4-carboxylate
PubChem CID107377239
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Nameethyl 5-acetyl-2-[methyl(2-methylbutyl)amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(N(C)CC(C)CC)sc1C(C)=O
InChIInChI=1S/C14H22N2O3S/c1-6-9(3)8-16(5)14-15-11(13(18)19-7-2)12(20-14)10(4)17/h9H,6-8H2,1-5H3
InChIKeyBIBUEIPRCIIVDH-UHFFFAOYSA-N
XLogP3.00
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-2-[methyl(2-methylbutyl)amino]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 5-acetyl-2-[methyl(2-methylbutyl)amino]-1,3-thiazole-4-carboxylate (CID 107377239) is ethyl 5-acetyl-2-[methyl(2-methylbutyl)amino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-2-[methyl(2-methylbutyl)amino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 5-acetyl-2-[methyl(2-methylbutyl)amino]-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(N(C)CC(C)CC)sc1C(C)=O.
What is the InChIKey of ethyl 5-acetyl-2-[methyl(2-methylbutyl)amino]-1,3-thiazole-4-carboxylate?
The InChIKey is BIBUEIPRCIIVDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-6-9(3)8-16(5)14-15-11(13(18)19-7-2)12(20-14)10(4)17/h9H,6-8H2,1-5H3.
What are the key properties of ethyl 5-acetyl-2-[methyl(2-methylbutyl)amino]-1,3-thiazole-4-carboxylate?
ethyl 5-acetyl-2-[methyl(2-methylbutyl)amino]-1,3-thiazole-4-carboxylate has a molecular weight of 298.41 g/mol, XLogP of 3.00, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-2-[methyl(2-methylbutyl)amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 107377239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).