methyl 4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-1,3-thiazole-5-carboxylate

C12H14N2O4S2 — CID 168666732

IUPACmethyl 4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1scnc1N1CC(CSC(C)=O)CC1=O
InChIInChI=1S/C12H14N2O4S2/c1-7(15)19-5-8-3-9(16)14(4-8)11-10(12(17)18-2)20-6-13-11/h6,8H,3-5H2,1-2H3
InChIKeyYBSZDNMVIQXHHB-UHFFFAOYSA-N
MW314.39 g/mol
LogP1.56
Rot. Bonds4

About methyl 4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-1,3-thiazole-5-carboxylate

methyl 4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-1,3-thiazole-5-carboxylate (PubChem CID 168666732) has the molecular formula C12H14N2O4S2 and a molecular weight of 314.39 g/mol. Its IUPAC name is methyl 4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-1,3-thiazole-5-carboxylate
PubChem CID168666732
Molecular FormulaC12H14N2O4S2
Molecular Weight314.39 g/mol
Exact Mass314.04
IUPAC Namemethyl 4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1scnc1N1CC(CSC(C)=O)CC1=O
InChIInChI=1S/C12H14N2O4S2/c1-7(15)19-5-8-3-9(16)14(4-8)11-10(12(17)18-2)20-6-13-11/h6,8H,3-5H2,1-2H3
InChIKeyYBSZDNMVIQXHHB-UHFFFAOYSA-N
XLogP1.56
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 51.56
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-acetylsulfanyl-2-oxopyrrolidin-1-yl)-1,3-thiazole-5-carboxylate
CID 168705139
methyl 4-(2-oxo-4-sulfanylpyrrolidin-1-yl)-1,3-thiazole-5-carboxylate
CID 168708465
methyl 3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-6-iodopyrazine-2-carboxylate
CID 168666730
methyl 4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168666701
methyl 5-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]pyridine-3-carboxylate
CID 168666755
methyl 3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-bromopyridine-2-carboxylate
CID 168666675
methyl 3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-chloropyridine-4-carboxylate
CID 168666722
S-[[5-oxo-1-(1,3,5-triazin-2-yl)pyrrolidin-3-yl]methyl] ethanethioate
CID 168669065
methyl 3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-4-bromobenzoate
CID 168666692
methyl 2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-fluorobenzoate
CID 168666680
methyl 4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-methoxybenzoate
CID 168666715
S-[[1-(7-bromo-1,3-benzothiazol-6-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668408

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-1,3-thiazole-5-carboxylate (CID 168666732) is methyl 4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-1,3-thiazole-5-carboxylate is COC(=O)c1scnc1N1CC(CSC(C)=O)CC1=O.
What is the InChIKey of methyl 4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-1,3-thiazole-5-carboxylate?
The InChIKey is YBSZDNMVIQXHHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4S2/c1-7(15)19-5-8-3-9(16)14(4-8)11-10(12(17)18-2)20-6-13-11/h6,8H,3-5H2,1-2H3.
What are the key properties of methyl 4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-1,3-thiazole-5-carboxylate?
methyl 4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-1,3-thiazole-5-carboxylate has a molecular weight of 314.39 g/mol, XLogP of 1.56, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 168666732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).