ethyl 2-(4-chlorosulfonyl-2-oxopyrrolidin-1-yl)-1,3-thiazole-5-carboxylate

C10H11ClN2O5S2 — CID 168711235

IUPACethyl 2-(4-chlorosulfonyl-2-oxopyrrolidin-1-yl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1cnc(N2CC(S(=O)(=O)Cl)CC2=O)s1
InChIInChI=1S/C10H11ClN2O5S2/c1-2-18-9(15)7-4-12-10(19-7)13-5-6(3-8(13)14)20(11,16)17/h4,6H,2-3,5H2,1H3
InChIKeyLCBZYVFCDRUPQI-UHFFFAOYSA-N
MW338.79 g/mol
LogP0.99
Rot. Bonds4

About ethyl 2-(4-chlorosulfonyl-2-oxopyrrolidin-1-yl)-1,3-thiazole-5-carboxylate

ethyl 2-(4-chlorosulfonyl-2-oxopyrrolidin-1-yl)-1,3-thiazole-5-carboxylate (PubChem CID 168711235) has the molecular formula C10H11ClN2O5S2 and a molecular weight of 338.79 g/mol. Its IUPAC name is ethyl 2-(4-chlorosulfonyl-2-oxopyrrolidin-1-yl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-chlorosulfonyl-2-oxopyrrolidin-1-yl)-1,3-thiazole-5-carboxylate
PubChem CID168711235
Molecular FormulaC10H11ClN2O5S2
Molecular Weight338.79 g/mol
Exact Mass337.98
IUPAC Nameethyl 2-(4-chlorosulfonyl-2-oxopyrrolidin-1-yl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1cnc(N2CC(S(=O)(=O)Cl)CC2=O)s1
InChIInChI=1S/C10H11ClN2O5S2/c1-2-18-9(15)7-4-12-10(19-7)13-5-6(3-8(13)14)20(11,16)17/h4,6H,2-3,5H2,1H3
InChIKeyLCBZYVFCDRUPQI-UHFFFAOYSA-N
XLogP0.99
TPSA93.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.79
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 3-(4-chlorosulfonyl-2-oxopyrrolidin-1-yl)thiophene-2-carboxylate
CID 168711221
2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 168661425
ethyl 5-(4-chloro-2-oxopyrrolidin-1-yl)-1,3,4-thiadiazole-2-carboxylate
CID 168687504
ethyl 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-methyl-1,3-thiazole-4-carboxylate
CID 168507161
ethyl 5-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-6-methylpyridine-3-carboxylate
CID 168713761
ethyl 2-methyl-1,3-thiazole-5-carboxylate
CID 12808791
1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711664
5-oxo-1-pyrimidin-2-ylpyrrolidine-3-sulfonyl chloride
CID 168712980
2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 168664283
ethyl 2-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,3-thiazole-5-carboxylate
CID 134788994
ethyl 2-[(2R)-4-acetyl-2-methylpiperazin-1-yl]-1,3-thiazole-5-carboxylate
CID 166280889
1-(3-ethyl-2-pyridinyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711290

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-chlorosulfonyl-2-oxopyrrolidin-1-yl)-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-(4-chlorosulfonyl-2-oxopyrrolidin-1-yl)-1,3-thiazole-5-carboxylate (CID 168711235) is ethyl 2-(4-chlorosulfonyl-2-oxopyrrolidin-1-yl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(4-chlorosulfonyl-2-oxopyrrolidin-1-yl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-(4-chlorosulfonyl-2-oxopyrrolidin-1-yl)-1,3-thiazole-5-carboxylate is CCOC(=O)c1cnc(N2CC(S(=O)(=O)Cl)CC2=O)s1.
What is the InChIKey of ethyl 2-(4-chlorosulfonyl-2-oxopyrrolidin-1-yl)-1,3-thiazole-5-carboxylate?
The InChIKey is LCBZYVFCDRUPQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2O5S2/c1-2-18-9(15)7-4-12-10(19-7)13-5-6(3-8(13)14)20(11,16)17/h4,6H,2-3,5H2,1H3.
What are the key properties of ethyl 2-(4-chlorosulfonyl-2-oxopyrrolidin-1-yl)-1,3-thiazole-5-carboxylate?
ethyl 2-(4-chlorosulfonyl-2-oxopyrrolidin-1-yl)-1,3-thiazole-5-carboxylate has a molecular weight of 338.79 g/mol, XLogP of 0.99, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-chlorosulfonyl-2-oxopyrrolidin-1-yl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 168711235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).