methyl 4-(2-oxo-4-sulfanylpyrrolidin-1-yl)-1,3-thiazole-5-carboxylate

C9H10N2O3S2 — CID 168708465

IUPACmethyl 4-(2-oxo-4-sulfanylpyrrolidin-1-yl)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1scnc1N1CC(S)CC1=O
InChIInChI=1S/C9H10N2O3S2/c1-14-9(13)7-8(10-4-16-7)11-3-5(15)2-6(11)12/h4-5,15H,2-3H2,1H3
InChIKeyUINIRTBYPLMFQA-UHFFFAOYSA-N
MW258.32 g/mol
LogP0.96
Rot. Bonds2

About methyl 4-(2-oxo-4-sulfanylpyrrolidin-1-yl)-1,3-thiazole-5-carboxylate

methyl 4-(2-oxo-4-sulfanylpyrrolidin-1-yl)-1,3-thiazole-5-carboxylate (PubChem CID 168708465) has the molecular formula C9H10N2O3S2 and a molecular weight of 258.32 g/mol. Its IUPAC name is methyl 4-(2-oxo-4-sulfanylpyrrolidin-1-yl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-oxo-4-sulfanylpyrrolidin-1-yl)-1,3-thiazole-5-carboxylate
PubChem CID168708465
Molecular FormulaC9H10N2O3S2
Molecular Weight258.32 g/mol
Exact Mass258.01
IUPAC Namemethyl 4-(2-oxo-4-sulfanylpyrrolidin-1-yl)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1scnc1N1CC(S)CC1=O
InChIInChI=1S/C9H10N2O3S2/c1-14-9(13)7-8(10-4-16-7)11-3-5(15)2-6(11)12/h4-5,15H,2-3H2,1H3
InChIKeyUINIRTBYPLMFQA-UHFFFAOYSA-N
XLogP0.96
TPSA59.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', '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-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-1,3-thiazole-5-carboxylate
CID 168666732
methyl 2-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyrimidine-5-carboxylate
CID 168708485
methyl 5-methyl-3-(2-oxo-4-sulfanylpyrrolidin-1-yl)thiophene-2-carboxylate
CID 168709030
methyl 5-bromo-3-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyridine-2-carboxylate
CID 168708408
methyl 3-fluoro-4-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoate
CID 168708423
methyl 3-bromo-4-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoate
CID 168708420
methyl 2-fluoro-5-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoate
CID 168708416
1-(3-ethyl-2-pyridinyl)-4-sulfanylpyrrolidin-2-one
CID 168708315
ethyl 4-methyl-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)-1,3-thiazole-5-carboxylate
CID 168708241
1-(3-methoxycarbonyl-2-pyridinyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168690786
1-(5-methoxypyrazin-2-yl)-4-sulfanylpyrrolidin-2-one
CID 168708682

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-oxo-4-sulfanylpyrrolidin-1-yl)-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-(2-oxo-4-sulfanylpyrrolidin-1-yl)-1,3-thiazole-5-carboxylate (CID 168708465) is methyl 4-(2-oxo-4-sulfanylpyrrolidin-1-yl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-(2-oxo-4-sulfanylpyrrolidin-1-yl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-(2-oxo-4-sulfanylpyrrolidin-1-yl)-1,3-thiazole-5-carboxylate is COC(=O)c1scnc1N1CC(S)CC1=O.
What is the InChIKey of methyl 4-(2-oxo-4-sulfanylpyrrolidin-1-yl)-1,3-thiazole-5-carboxylate?
The InChIKey is UINIRTBYPLMFQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O3S2/c1-14-9(13)7-8(10-4-16-7)11-3-5(15)2-6(11)12/h4-5,15H,2-3H2,1H3.
What are the key properties of methyl 4-(2-oxo-4-sulfanylpyrrolidin-1-yl)-1,3-thiazole-5-carboxylate?
methyl 4-(2-oxo-4-sulfanylpyrrolidin-1-yl)-1,3-thiazole-5-carboxylate has a molecular weight of 258.32 g/mol, XLogP of 0.96, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-oxo-4-sulfanylpyrrolidin-1-yl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 168708465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).