2-[(5E)-5-[[4-[4-[(3-methyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]-3-(trifluoromethyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

C24H19F3N2O6S2 — CID 12002380

IUPAC2-[(5E)-5-[[4-[4-[(3-methyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]-3-(trifluoromethyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCN1C(=O)OCC1Cc1ccc(Oc2ccc(/C=C3/SC(=S)N(CC(=O)O)C3=O)cc2C(F)(F)F)cc1
InChIInChI=1S/C24H19F3N2O6S2/c1-28-15(12-34-22(28)33)8-13-2-5-16(6-3-13)35-18-7-4-14(9-17(18)24(25,26)27)10-19-21(32)29(11-20(30)31)23(36)37-19/h2-7,9-10,15H,8,11-12H2,1H3,(H,30,31)/b19-10+
InChIKeyDPPOPIQATJXWON-VXLYETTFSA-N
MW552.55 g/mol
LogP4.78
Rot. Bonds7

About 2-[(5E)-5-[[4-[4-[(3-methyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]-3-(trifluoromethyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

2-[(5E)-5-[[4-[4-[(3-methyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]-3-(trifluoromethyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 12002380) has the molecular formula C24H19F3N2O6S2 and a molecular weight of 552.55 g/mol. Its IUPAC name is 2-[(5E)-5-[[4-[4-[(3-methyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]-3-(trifluoromethyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5E)-5-[[4-[4-[(3-methyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]-3-(trifluoromethyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
PubChem CID12002380
Molecular FormulaC24H19F3N2O6S2
Molecular Weight552.55 g/mol
Exact Mass552.06
IUPAC Name2-[(5E)-5-[[4-[4-[(3-methyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]-3-(trifluoromethyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCN1C(=O)OCC1Cc1ccc(Oc2ccc(/C=C3/SC(=S)N(CC(=O)O)C3=O)cc2C(F)(F)F)cc1
InChIInChI=1S/C24H19F3N2O6S2/c1-28-15(12-34-22(28)33)8-13-2-5-16(6-3-13)35-18-7-4-14(9-17(18)24(25,26)27)10-19-21(32)29(11-20(30)31)23(36)37-19/h2-7,9-10,15H,8,11-12H2,1H3,(H,30,31)/b19-10+
InChIKeyDPPOPIQATJXWON-VXLYETTFSA-N
XLogP4.78
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.55
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-[[4-[4-[(3-methyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]-3-(trifluoromethyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5E)-5-[[4-[4-[(3-methyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]-3-(trifluoromethyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 12002380) is 2-[(5E)-5-[[4-[4-[(3-methyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]-3-(trifluoromethyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5E)-5-[[4-[4-[(3-methyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]-3-(trifluoromethyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5E)-5-[[4-[4-[(3-methyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]-3-(trifluoromethyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is CN1C(=O)OCC1Cc1ccc(Oc2ccc(/C=C3/SC(=S)N(CC(=O)O)C3=O)cc2C(F)(F)F)cc1.
What is the InChIKey of 2-[(5E)-5-[[4-[4-[(3-methyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]-3-(trifluoromethyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is DPPOPIQATJXWON-VXLYETTFSA-N. The full InChI is InChI=1S/C24H19F3N2O6S2/c1-28-15(12-34-22(28)33)8-13-2-5-16(6-3-13)35-18-7-4-14(9-17(18)24(25,26)27)10-19-21(32)29(11-20(30)31)23(36)37-19/h2-7,9-10,15H,8,11-12H2,1H3,(H,30,31)/b19-10+.
What are the key properties of 2-[(5E)-5-[[4-[4-[(3-methyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]-3-(trifluoromethyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
2-[(5E)-5-[[4-[4-[(3-methyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]-3-(trifluoromethyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 552.55 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-5-[[4-[4-[(3-methyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]-3-(trifluoromethyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 12002380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).