ethyl 2-(3-acetamidopropanoylamino)-4-methyl-1,3-thiazole-5-carboxylate

C12H17N3O4S — CID 18077854

IUPACethyl 2-(3-acetamidopropanoylamino)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CCNC(C)=O)nc1C
InChIInChI=1S/C12H17N3O4S/c1-4-19-11(18)10-7(2)14-12(20-10)15-9(17)5-6-13-8(3)16/h4-6H2,1-3H3,(H,13,16)(H,14,15,17)
InChIKeyIQPXWDBNMFZMOA-UHFFFAOYSA-N
MW299.35 g/mol
LogP1.09
Rot. Bonds6

About ethyl 2-(3-acetamidopropanoylamino)-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-(3-acetamidopropanoylamino)-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 18077854) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is ethyl 2-(3-acetamidopropanoylamino)-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-acetamidopropanoylamino)-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID18077854
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Nameethyl 2-(3-acetamidopropanoylamino)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CCNC(C)=O)nc1C
InChIInChI=1S/C12H17N3O4S/c1-4-19-11(18)10-7(2)14-12(20-10)15-9(17)5-6-13-8(3)16/h4-6H2,1-3H3,(H,13,16)(H,14,15,17)
InChIKeyIQPXWDBNMFZMOA-UHFFFAOYSA-N
XLogP1.09
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-acetamidopropanoylamino)-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-(3-acetamidopropanoylamino)-4-methyl-1,3-thiazole-5-carboxylate (CID 18077854) is ethyl 2-(3-acetamidopropanoylamino)-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(3-acetamidopropanoylamino)-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-(3-acetamidopropanoylamino)-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)CCNC(C)=O)nc1C.
What is the InChIKey of ethyl 2-(3-acetamidopropanoylamino)-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is IQPXWDBNMFZMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c1-4-19-11(18)10-7(2)14-12(20-10)15-9(17)5-6-13-8(3)16/h4-6H2,1-3H3,(H,13,16)(H,14,15,17).
What are the key properties of ethyl 2-(3-acetamidopropanoylamino)-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-(3-acetamidopropanoylamino)-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 299.35 g/mol, XLogP of 1.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-acetamidopropanoylamino)-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 18077854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).