(E)-3-[4-[4-[(3-ethyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]-3-(trifluoromethyl)phenyl]-N-methanethioyl-2-sulfanylprop-2-enamide

C23H21F3N2O4S2 — CID 143307700

IUPAC(E)-3-[4-[4-[(3-ethyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]-3-(trifluoromethyl)phenyl]-N-methanethioyl-2-sulfanylprop-2-enamide
SMILESCCN1C(=O)OCC1Cc1ccc(Oc2ccc(/C=C(/S)C(=O)NC=S)cc2C(F)(F)F)cc1
InChIInChI=1S/C23H21F3N2O4S2/c1-2-28-16(12-31-22(28)30)9-14-3-6-17(7-4-14)32-19-8-5-15(10-18(19)23(24,25)26)11-20(34)21(29)27-13-33/h3-8,10-11,13,16,34H,2,9,12H2,1H3,(H,27,29,33)/b20-11+
InChIKeyDMLOANQJFWLLOA-RGVLZGJSSA-N
MW510.56 g/mol
LogP5.22
Rot. Bonds8

About (E)-3-[4-[4-[(3-ethyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]-3-(trifluoromethyl)phenyl]-N-methanethioyl-2-sulfanylprop-2-enamide

(E)-3-[4-[4-[(3-ethyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]-3-(trifluoromethyl)phenyl]-N-methanethioyl-2-sulfanylprop-2-enamide (PubChem CID 143307700) has the molecular formula C23H21F3N2O4S2 and a molecular weight of 510.56 g/mol. Its IUPAC name is (E)-3-[4-[4-[(3-ethyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]-3-(trifluoromethyl)phenyl]-N-methanethioyl-2-sulfanylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[4-[(3-ethyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]-3-(trifluoromethyl)phenyl]-N-methanethioyl-2-sulfanylprop-2-enamide
PubChem CID143307700
Molecular FormulaC23H21F3N2O4S2
Molecular Weight510.56 g/mol
Exact Mass510.09
IUPAC Name(E)-3-[4-[4-[(3-ethyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]-3-(trifluoromethyl)phenyl]-N-methanethioyl-2-sulfanylprop-2-enamide
SMILESCCN1C(=O)OCC1Cc1ccc(Oc2ccc(/C=C(/S)C(=O)NC=S)cc2C(F)(F)F)cc1
InChIInChI=1S/C23H21F3N2O4S2/c1-2-28-16(12-31-22(28)30)9-14-3-6-17(7-4-14)32-19-8-5-15(10-18(19)23(24,25)26)11-20(34)21(29)27-13-33/h3-8,10-11,13,16,34H,2,9,12H2,1H3,(H,27,29,33)/b20-11+
InChIKeyDMLOANQJFWLLOA-RGVLZGJSSA-N
XLogP5.22
TPSA67.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.56
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[4-[(3-ethyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]-3-(trifluoromethyl)phenyl]-N-methanethioyl-2-sulfanylprop-2-enamide?
The IUPAC name of (E)-3-[4-[4-[(3-ethyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]-3-(trifluoromethyl)phenyl]-N-methanethioyl-2-sulfanylprop-2-enamide (CID 143307700) is (E)-3-[4-[4-[(3-ethyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]-3-(trifluoromethyl)phenyl]-N-methanethioyl-2-sulfanylprop-2-enamide.
What is the SMILES notation for (E)-3-[4-[4-[(3-ethyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]-3-(trifluoromethyl)phenyl]-N-methanethioyl-2-sulfanylprop-2-enamide?
The canonical SMILES for (E)-3-[4-[4-[(3-ethyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]-3-(trifluoromethyl)phenyl]-N-methanethioyl-2-sulfanylprop-2-enamide is CCN1C(=O)OCC1Cc1ccc(Oc2ccc(/C=C(/S)C(=O)NC=S)cc2C(F)(F)F)cc1.
What is the InChIKey of (E)-3-[4-[4-[(3-ethyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]-3-(trifluoromethyl)phenyl]-N-methanethioyl-2-sulfanylprop-2-enamide?
The InChIKey is DMLOANQJFWLLOA-RGVLZGJSSA-N. The full InChI is InChI=1S/C23H21F3N2O4S2/c1-2-28-16(12-31-22(28)30)9-14-3-6-17(7-4-14)32-19-8-5-15(10-18(19)23(24,25)26)11-20(34)21(29)27-13-33/h3-8,10-11,13,16,34H,2,9,12H2,1H3,(H,27,29,33)/b20-11+.
What are the key properties of (E)-3-[4-[4-[(3-ethyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]-3-(trifluoromethyl)phenyl]-N-methanethioyl-2-sulfanylprop-2-enamide?
(E)-3-[4-[4-[(3-ethyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]-3-(trifluoromethyl)phenyl]-N-methanethioyl-2-sulfanylprop-2-enamide has a molecular weight of 510.56 g/mol, XLogP of 5.22, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[4-[(3-ethyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]-3-(trifluoromethyl)phenyl]-N-methanethioyl-2-sulfanylprop-2-enamide is sourced from PubChem (CID 143307700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).