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

C25H21F3N2O6S2 — CID 12002408

IUPAC2-[(5E)-5-[[4-[4-[(3-ethyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]-3-(trifluoromethyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCCN1C(=O)OCC1Cc1ccc(Oc2ccc(/C=C3/SC(=S)N(CC(=O)O)C3=O)cc2C(F)(F)F)cc1
InChIInChI=1S/C25H21F3N2O6S2/c1-2-29-16(13-35-23(29)34)9-14-3-6-17(7-4-14)36-19-8-5-15(10-18(19)25(26,27)28)11-20-22(33)30(12-21(31)32)24(37)38-20/h3-8,10-11,16H,2,9,12-13H2,1H3,(H,31,32)/b20-11+
InChIKeyITDCZRKYLVNLRL-RGVLZGJSSA-N
MW566.58 g/mol
LogP5.17
Rot. Bonds8

About 2-[(5E)-5-[[4-[4-[(3-ethyl-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-ethyl-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 12002408) has the molecular formula C25H21F3N2O6S2 and a molecular weight of 566.58 g/mol. Its IUPAC name is 2-[(5E)-5-[[4-[4-[(3-ethyl-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-ethyl-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 CID12002408
Molecular FormulaC25H21F3N2O6S2
Molecular Weight566.58 g/mol
Exact Mass566.08
IUPAC Name2-[(5E)-5-[[4-[4-[(3-ethyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]-3-(trifluoromethyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCCN1C(=O)OCC1Cc1ccc(Oc2ccc(/C=C3/SC(=S)N(CC(=O)O)C3=O)cc2C(F)(F)F)cc1
InChIInChI=1S/C25H21F3N2O6S2/c1-2-29-16(13-35-23(29)34)9-14-3-6-17(7-4-14)36-19-8-5-15(10-18(19)25(26,27)28)11-20-22(33)30(12-21(31)32)24(37)38-20/h3-8,10-11,16H,2,9,12-13H2,1H3,(H,31,32)/b20-11+
InChIKeyITDCZRKYLVNLRL-RGVLZGJSSA-N
XLogP5.17
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.58
LogP ≤ 55.17
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-ethyl-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-ethyl-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 12002408) is 2-[(5E)-5-[[4-[4-[(3-ethyl-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-ethyl-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-ethyl-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 CCN1C(=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-ethyl-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 ITDCZRKYLVNLRL-RGVLZGJSSA-N. The full InChI is InChI=1S/C25H21F3N2O6S2/c1-2-29-16(13-35-23(29)34)9-14-3-6-17(7-4-14)36-19-8-5-15(10-18(19)25(26,27)28)11-20-22(33)30(12-21(31)32)24(37)38-20/h3-8,10-11,16H,2,9,12-13H2,1H3,(H,31,32)/b20-11+.
What are the key properties of 2-[(5E)-5-[[4-[4-[(3-ethyl-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-ethyl-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 566.58 g/mol, XLogP of 5.17, 8 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-ethyl-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 12002408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).