methyl 4-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-1,3-thiazole-5-carboxylate

C11H12N2O4S2 — CID 168705139

IUPACmethyl 4-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1scnc1N1CC(SC(C)=O)CC1=O
InChIInChI=1S/C11H12N2O4S2/c1-6(14)19-7-3-8(15)13(4-7)10-9(11(16)17-2)18-5-12-10/h5,7H,3-4H2,1-2H3
InChIKeyZXOQJCSIBWAMHZ-UHFFFAOYSA-N
MW300.36 g/mol
LogP1.31
Rot. Bonds3

About methyl 4-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-1,3-thiazole-5-carboxylate

methyl 4-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-1,3-thiazole-5-carboxylate (PubChem CID 168705139) has the molecular formula C11H12N2O4S2 and a molecular weight of 300.36 g/mol. Its IUPAC name is methyl 4-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-1,3-thiazole-5-carboxylate
PubChem CID168705139
Molecular FormulaC11H12N2O4S2
Molecular Weight300.36 g/mol
Exact Mass300.02
IUPAC Namemethyl 4-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1scnc1N1CC(SC(C)=O)CC1=O
InChIInChI=1S/C11H12N2O4S2/c1-6(14)19-7-3-8(15)13(4-7)10-9(11(16)17-2)18-5-12-10/h5,7H,3-4H2,1-2H3
InChIKeyZXOQJCSIBWAMHZ-UHFFFAOYSA-N
XLogP1.31
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-1,3-thiazole-5-carboxylate
CID 168666732
methyl 4-(2-oxo-4-sulfanylpyrrolidin-1-yl)-1,3-thiazole-5-carboxylate
CID 168708465
methyl 6-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)pyridazine-3-carboxylate
CID 168705111
S-[1-(5,6-dichloropyrimidin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706955
S-[1-(5-bromopyrimidin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706952
S-[1-(5-iodopyrimidin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706917
S-[1-(5-chloro-4-methyl-1,3-thiazol-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705609
4-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)pyrimidine-5-carboxylic acid
CID 168706954
methyl 5-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-fluorobenzoate
CID 168705090
methyl 4-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-chlorobenzoate
CID 168705119
methyl 5-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-bromobenzoate
CID 168705088
S-(5-oxo-1-pyrimidin-5-ylpyrrolidin-3-yl) ethanethioate
CID 168707325

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-1,3-thiazole-5-carboxylate (CID 168705139) is methyl 4-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-1,3-thiazole-5-carboxylate is COC(=O)c1scnc1N1CC(SC(C)=O)CC1=O.
What is the InChIKey of methyl 4-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-1,3-thiazole-5-carboxylate?
The InChIKey is ZXOQJCSIBWAMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4S2/c1-6(14)19-7-3-8(15)13(4-7)10-9(11(16)17-2)18-5-12-10/h5,7H,3-4H2,1-2H3.
What are the key properties of methyl 4-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-1,3-thiazole-5-carboxylate?
methyl 4-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-1,3-thiazole-5-carboxylate has a molecular weight of 300.36 g/mol, XLogP of 1.31, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 168705139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).