ethyl 2-acetamido-4-methyl-4,5-dihydro-1,3-thiazole-5-carboxylate

C9H14N2O3S — CID 45124387

IUPACethyl 2-acetamido-4-methyl-4,5-dihydro-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)C1SC(NC(C)=O)=NC1C
InChIInChI=1S/C9H14N2O3S/c1-4-14-8(13)7-5(2)10-9(15-7)11-6(3)12/h5,7H,4H2,1-3H3,(H,10,11,12)
InChIKeyCTJRIILUWVFRPV-UHFFFAOYSA-N
MW230.29 g/mol
LogP0.55
Rot. Bonds2

About ethyl 2-acetamido-4-methyl-4,5-dihydro-1,3-thiazole-5-carboxylate

ethyl 2-acetamido-4-methyl-4,5-dihydro-1,3-thiazole-5-carboxylate (PubChem CID 45124387) has the molecular formula C9H14N2O3S and a molecular weight of 230.29 g/mol. Its IUPAC name is ethyl 2-acetamido-4-methyl-4,5-dihydro-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-acetamido-4-methyl-4,5-dihydro-1,3-thiazole-5-carboxylate
PubChem CID45124387
Molecular FormulaC9H14N2O3S
Molecular Weight230.29 g/mol
Exact Mass230.07
IUPAC Nameethyl 2-acetamido-4-methyl-4,5-dihydro-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)C1SC(NC(C)=O)=NC1C
InChIInChI=1S/C9H14N2O3S/c1-4-14-8(13)7-5(2)10-9(15-7)11-6(3)12/h5,7H,4H2,1-3H3,(H,10,11,12)
InChIKeyCTJRIILUWVFRPV-UHFFFAOYSA-N
XLogP0.55
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetamido-4-methyl-4,5-dihydro-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-acetamido-4-methyl-4,5-dihydro-1,3-thiazole-5-carboxylate (CID 45124387) is ethyl 2-acetamido-4-methyl-4,5-dihydro-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-acetamido-4-methyl-4,5-dihydro-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-acetamido-4-methyl-4,5-dihydro-1,3-thiazole-5-carboxylate is CCOC(=O)C1SC(NC(C)=O)=NC1C.
What is the InChIKey of ethyl 2-acetamido-4-methyl-4,5-dihydro-1,3-thiazole-5-carboxylate?
The InChIKey is CTJRIILUWVFRPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3S/c1-4-14-8(13)7-5(2)10-9(15-7)11-6(3)12/h5,7H,4H2,1-3H3,(H,10,11,12).
What are the key properties of ethyl 2-acetamido-4-methyl-4,5-dihydro-1,3-thiazole-5-carboxylate?
ethyl 2-acetamido-4-methyl-4,5-dihydro-1,3-thiazole-5-carboxylate has a molecular weight of 230.29 g/mol, XLogP of 0.55, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetamido-4-methyl-4,5-dihydro-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 45124387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).