[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-methyl-1,3-thiazol-4-yl)acetate

C18H22N2O5S2 — CID 42903932

IUPAC[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-methyl-1,3-thiazol-4-yl)acetate
SMILESCc1nc(CC(=O)OCC(=O)c2cc(C)n(C3CCS(=O)(=O)C3)c2C)cs1
InChIInChI=1S/C18H22N2O5S2/c1-11-6-16(12(2)20(11)15-4-5-27(23,24)10-15)17(21)8-25-18(22)7-14-9-26-13(3)19-14/h6,9,15H,4-5,7-8,10H2,1-3H3
InChIKeyCRZOFQOEDFYURS-UHFFFAOYSA-N
MW410.52 g/mol
LogP2.20
Rot. Bonds6

About [2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-methyl-1,3-thiazol-4-yl)acetate

[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-methyl-1,3-thiazol-4-yl)acetate (PubChem CID 42903932) has the molecular formula C18H22N2O5S2 and a molecular weight of 410.52 g/mol. Its IUPAC name is [2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-methyl-1,3-thiazol-4-yl)acetate.

Molecular Properties

Compound Name[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-methyl-1,3-thiazol-4-yl)acetate
PubChem CID42903932
Molecular FormulaC18H22N2O5S2
Molecular Weight410.52 g/mol
Exact Mass410.10
IUPAC Name[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-methyl-1,3-thiazol-4-yl)acetate
SMILESCc1nc(CC(=O)OCC(=O)c2cc(C)n(C3CCS(=O)(=O)C3)c2C)cs1
InChIInChI=1S/C18H22N2O5S2/c1-11-6-16(12(2)20(11)15-4-5-27(23,24)10-15)17(21)8-25-18(22)7-14-9-26-13(3)19-14/h6,9,15H,4-5,7-8,10H2,1-3H3
InChIKeyCRZOFQOEDFYURS-UHFFFAOYSA-N
XLogP2.20
TPSA95.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-methyl-1,3-thiazol-4-yl)acetate?
The IUPAC name of [2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-methyl-1,3-thiazol-4-yl)acetate (CID 42903932) is [2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-methyl-1,3-thiazol-4-yl)acetate.
What is the SMILES notation for [2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-methyl-1,3-thiazol-4-yl)acetate?
The canonical SMILES for [2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-methyl-1,3-thiazol-4-yl)acetate is Cc1nc(CC(=O)OCC(=O)c2cc(C)n(C3CCS(=O)(=O)C3)c2C)cs1.
What is the InChIKey of [2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-methyl-1,3-thiazol-4-yl)acetate?
The InChIKey is CRZOFQOEDFYURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5S2/c1-11-6-16(12(2)20(11)15-4-5-27(23,24)10-15)17(21)8-25-18(22)7-14-9-26-13(3)19-14/h6,9,15H,4-5,7-8,10H2,1-3H3.
What are the key properties of [2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-methyl-1,3-thiazol-4-yl)acetate?
[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-methyl-1,3-thiazol-4-yl)acetate has a molecular weight of 410.52 g/mol, XLogP of 2.20, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-methyl-1,3-thiazol-4-yl)acetate is sourced from PubChem (CID 42903932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).