3-ethyl-4-[[4-[2-fluoro-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]methyl]-1,3-oxazolidin-2-one

C22H19FN2O4S2 — CID 73175113

IUPAC3-ethyl-4-[[4-[2-fluoro-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]methyl]-1,3-oxazolidin-2-one
SMILESCCN1C(=O)OCC1Cc1ccc(Oc2ccc(C=C3SC(=S)NC3=O)cc2F)cc1
InChIInChI=1S/C22H19FN2O4S2/c1-2-25-15(12-28-22(25)27)9-13-3-6-16(7-4-13)29-18-8-5-14(10-17(18)23)11-19-20(26)24-21(30)31-19/h3-8,10-11,15H,2,9,12H2,1H3,(H,24,26,30)
InChIKeyMXKJACLOMNSYMB-UHFFFAOYSA-N
MW458.54 g/mol
LogP4.49
Rot. Bonds6

About 3-ethyl-4-[[4-[2-fluoro-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]methyl]-1,3-oxazolidin-2-one

3-ethyl-4-[[4-[2-fluoro-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]methyl]-1,3-oxazolidin-2-one (PubChem CID 73175113) has the molecular formula C22H19FN2O4S2 and a molecular weight of 458.54 g/mol. Its IUPAC name is 3-ethyl-4-[[4-[2-fluoro-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]methyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-ethyl-4-[[4-[2-fluoro-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]methyl]-1,3-oxazolidin-2-one
PubChem CID73175113
Molecular FormulaC22H19FN2O4S2
Molecular Weight458.54 g/mol
Exact Mass458.08
IUPAC Name3-ethyl-4-[[4-[2-fluoro-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]methyl]-1,3-oxazolidin-2-one
SMILESCCN1C(=O)OCC1Cc1ccc(Oc2ccc(C=C3SC(=S)NC3=O)cc2F)cc1
InChIInChI=1S/C22H19FN2O4S2/c1-2-25-15(12-28-22(25)27)9-13-3-6-16(7-4-13)29-18-8-5-14(10-17(18)23)11-19-20(26)24-21(30)31-19/h3-8,10-11,15H,2,9,12H2,1H3,(H,24,26,30)
InChIKeyMXKJACLOMNSYMB-UHFFFAOYSA-N
XLogP4.49
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

Analyze 3-ethyl-4-[[4-[2-fluoro-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]methyl]-1,3-oxazolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[4-[3-chloro-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]methyl]-3-ethyl-1,3-oxazolidin-2-one
CID 59608636
(5Z)-5-[[4-[4-[(3-ethyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]-2-fluorophenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 12002269
2-[(5E)-5-[[3-chloro-4-[4-[(3-ethyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 12002431
4-[[4-[2-fluoro-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]methyl]-3-methyl-1,3-oxazolidin-2-one
CID 59608601
3-ethyl-4-[[4-[2-methoxy-4-[(2-oxo-1,3-dihydroindol-3-yl)methyl]phenoxy]phenyl]methyl]-1,3-oxazolidin-2-one
CID 12002166
(5Z)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6047197
2-[5-[[3-chloro-4-[4-[(3-methyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 73175114
2-[5-[[4-[4-[(3-ethyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]-3-(trifluoromethyl)phenyl]methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid
CID 91312986
5-[(3-ethoxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2850311
(5Z)-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1368101
(5E)-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1271002
5-[[4-[2-(4-ethylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4009922

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-[[4-[2-fluoro-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]methyl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-ethyl-4-[[4-[2-fluoro-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]methyl]-1,3-oxazolidin-2-one (CID 73175113) is 3-ethyl-4-[[4-[2-fluoro-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]methyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-ethyl-4-[[4-[2-fluoro-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]methyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-ethyl-4-[[4-[2-fluoro-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]methyl]-1,3-oxazolidin-2-one is CCN1C(=O)OCC1Cc1ccc(Oc2ccc(C=C3SC(=S)NC3=O)cc2F)cc1.
What is the InChIKey of 3-ethyl-4-[[4-[2-fluoro-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]methyl]-1,3-oxazolidin-2-one?
The InChIKey is MXKJACLOMNSYMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2O4S2/c1-2-25-15(12-28-22(25)27)9-13-3-6-16(7-4-13)29-18-8-5-14(10-17(18)23)11-19-20(26)24-21(30)31-19/h3-8,10-11,15H,2,9,12H2,1H3,(H,24,26,30).
What are the key properties of 3-ethyl-4-[[4-[2-fluoro-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]methyl]-1,3-oxazolidin-2-one?
3-ethyl-4-[[4-[2-fluoro-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]methyl]-1,3-oxazolidin-2-one has a molecular weight of 458.54 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-[[4-[2-fluoro-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]methyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 73175113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).