ethyl 5-acetyl-2-[(5-oxopyrrolidin-2-yl)methylamino]-1,3-thiazole-4-carboxylate

C13H17N3O4S — CID 107377989

IUPACethyl 5-acetyl-2-[(5-oxopyrrolidin-2-yl)methylamino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(NCC2CCC(=O)N2)sc1C(C)=O
InChIInChI=1S/C13H17N3O4S/c1-3-20-12(19)10-11(7(2)17)21-13(16-10)14-6-8-4-5-9(18)15-8/h8H,3-6H2,1-2H3,(H,14,16)(H,15,18)
InChIKeyYBQCTXAMWNYIDZ-UHFFFAOYSA-N
MW311.36 g/mol
LogP1.21
Rot. Bonds6

About ethyl 5-acetyl-2-[(5-oxopyrrolidin-2-yl)methylamino]-1,3-thiazole-4-carboxylate

ethyl 5-acetyl-2-[(5-oxopyrrolidin-2-yl)methylamino]-1,3-thiazole-4-carboxylate (PubChem CID 107377989) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is ethyl 5-acetyl-2-[(5-oxopyrrolidin-2-yl)methylamino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-2-[(5-oxopyrrolidin-2-yl)methylamino]-1,3-thiazole-4-carboxylate
PubChem CID107377989
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC Nameethyl 5-acetyl-2-[(5-oxopyrrolidin-2-yl)methylamino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(NCC2CCC(=O)N2)sc1C(C)=O
InChIInChI=1S/C13H17N3O4S/c1-3-20-12(19)10-11(7(2)17)21-13(16-10)14-6-8-4-5-9(18)15-8/h8H,3-6H2,1-2H3,(H,14,16)(H,15,18)
InChIKeyYBQCTXAMWNYIDZ-UHFFFAOYSA-N
XLogP1.21
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-methyl-2-[(5-oxopyrrolidin-2-yl)methylamino]-1,3-thiazole-4-carboxylate
CID 116526940
ethyl 5-acetyl-2-(thian-4-ylmethylamino)-1,3-thiazole-4-carboxylate
CID 107378342
ethyl 5-acetyl-2-(2,2-difluoroethylamino)-1,3-thiazole-4-carboxylate
CID 107378177
ethyl 5-acetyl-2-[(5-amino-5-oxopentyl)amino]-1,3-thiazole-4-carboxylate
CID 106241485
ethyl 2,5-dimethyl-4-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]thieno[2,3-d]pyrimidine-6-carboxylate
CID 95327408
ethyl 5-acetyl-2-(2,3,3-trimethylbutylamino)-1,3-thiazole-4-carboxylate
CID 107378230
ethyl 2-(cyclopropylmethylamino)-5-methyl-1,3-thiazole-4-carboxylate
CID 116526353
ethyl 5-acetyl-2-(3-sulfamoylpropylamino)-1,3-thiazole-4-carboxylate
CID 107377433
ethyl 5-acetyl-2-(1H-imidazol-2-ylmethylamino)-1,3-thiazole-4-carboxylate
CID 107378001
ethyl 5-acetyl-2-[amino(cyclopropyl)methyl]-1,3-thiazole-4-carboxylate
CID 107380026
ethyl 5-acetyl-2-(piperidin-1-ylamino)-1,3-thiazole-4-carboxylate
CID 107378211
ethyl 5-acetyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-1,3-thiazole-4-carboxylate
CID 106411446

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-2-[(5-oxopyrrolidin-2-yl)methylamino]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 5-acetyl-2-[(5-oxopyrrolidin-2-yl)methylamino]-1,3-thiazole-4-carboxylate (CID 107377989) is ethyl 5-acetyl-2-[(5-oxopyrrolidin-2-yl)methylamino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-2-[(5-oxopyrrolidin-2-yl)methylamino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 5-acetyl-2-[(5-oxopyrrolidin-2-yl)methylamino]-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(NCC2CCC(=O)N2)sc1C(C)=O.
What is the InChIKey of ethyl 5-acetyl-2-[(5-oxopyrrolidin-2-yl)methylamino]-1,3-thiazole-4-carboxylate?
The InChIKey is YBQCTXAMWNYIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4S/c1-3-20-12(19)10-11(7(2)17)21-13(16-10)14-6-8-4-5-9(18)15-8/h8H,3-6H2,1-2H3,(H,14,16)(H,15,18).
What are the key properties of ethyl 5-acetyl-2-[(5-oxopyrrolidin-2-yl)methylamino]-1,3-thiazole-4-carboxylate?
ethyl 5-acetyl-2-[(5-oxopyrrolidin-2-yl)methylamino]-1,3-thiazole-4-carboxylate has a molecular weight of 311.36 g/mol, XLogP of 1.21, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-2-[(5-oxopyrrolidin-2-yl)methylamino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 107377989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).