3-[methyl-[(2-sulfanylidene-1,3-thiazolidin-3-yl)methyl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

C11H16F3N3OS2 — CID 56805298

IUPAC3-[methyl-[(2-sulfanylidene-1,3-thiazolidin-3-yl)methyl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESCN(CN1CCSC1=S)C1CCN(CC(F)(F)F)C1=O
InChIInChI=1S/C11H16F3N3OS2/c1-15(7-17-4-5-20-10(17)19)8-2-3-16(9(8)18)6-11(12,13)14/h8H,2-7H2,1H3
InChIKeyTXWAONPICOHOFM-UHFFFAOYSA-N
MW327.40 g/mol
LogP1.37
Rot. Bonds4

About 3-[methyl-[(2-sulfanylidene-1,3-thiazolidin-3-yl)methyl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

3-[methyl-[(2-sulfanylidene-1,3-thiazolidin-3-yl)methyl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (PubChem CID 56805298) has the molecular formula C11H16F3N3OS2 and a molecular weight of 327.40 g/mol. Its IUPAC name is 3-[methyl-[(2-sulfanylidene-1,3-thiazolidin-3-yl)methyl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-[methyl-[(2-sulfanylidene-1,3-thiazolidin-3-yl)methyl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
PubChem CID56805298
Molecular FormulaC11H16F3N3OS2
Molecular Weight327.40 g/mol
Exact Mass327.07
IUPAC Name3-[methyl-[(2-sulfanylidene-1,3-thiazolidin-3-yl)methyl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESCN(CN1CCSC1=S)C1CCN(CC(F)(F)F)C1=O
InChIInChI=1S/C11H16F3N3OS2/c1-15(7-17-4-5-20-10(17)19)8-2-3-16(9(8)18)6-11(12,13)14/h8H,2-7H2,1H3
InChIKeyTXWAONPICOHOFM-UHFFFAOYSA-N
XLogP1.37
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[(2-sulfanylidene-1,3-thiazolidin-3-yl)methyl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The IUPAC name of 3-[methyl-[(2-sulfanylidene-1,3-thiazolidin-3-yl)methyl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (CID 56805298) is 3-[methyl-[(2-sulfanylidene-1,3-thiazolidin-3-yl)methyl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.
What is the SMILES notation for 3-[methyl-[(2-sulfanylidene-1,3-thiazolidin-3-yl)methyl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The canonical SMILES for 3-[methyl-[(2-sulfanylidene-1,3-thiazolidin-3-yl)methyl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is CN(CN1CCSC1=S)C1CCN(CC(F)(F)F)C1=O.
What is the InChIKey of 3-[methyl-[(2-sulfanylidene-1,3-thiazolidin-3-yl)methyl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The InChIKey is TXWAONPICOHOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3OS2/c1-15(7-17-4-5-20-10(17)19)8-2-3-16(9(8)18)6-11(12,13)14/h8H,2-7H2,1H3.
What are the key properties of 3-[methyl-[(2-sulfanylidene-1,3-thiazolidin-3-yl)methyl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
3-[methyl-[(2-sulfanylidene-1,3-thiazolidin-3-yl)methyl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one has a molecular weight of 327.40 g/mol, XLogP of 1.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[(2-sulfanylidene-1,3-thiazolidin-3-yl)methyl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is sourced from PubChem (CID 56805298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).