[2-ethoxy-4-[[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] methanesulfonate

C19H16FNO5S3 — CID 2922450

IUPAC[2-ethoxy-4-[[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] methanesulfonate
SMILESCCOc1cc(C=C2SC(=S)N(c3ccc(F)cc3)C2=O)ccc1OS(C)(=O)=O
InChIInChI=1S/C19H16FNO5S3/c1-3-25-16-10-12(4-9-15(16)26-29(2,23)24)11-17-18(22)21(19(27)28-17)14-7-5-13(20)6-8-14/h4-11H,3H2,1-2H3
InChIKeyYUARDWXOEDNQBC-UHFFFAOYSA-N
MW453.54 g/mol
LogP3.97
Rot. Bonds6

About [2-ethoxy-4-[[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] methanesulfonate

[2-ethoxy-4-[[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] methanesulfonate (PubChem CID 2922450) has the molecular formula C19H16FNO5S3 and a molecular weight of 453.54 g/mol. Its IUPAC name is [2-ethoxy-4-[[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[2-ethoxy-4-[[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] methanesulfonate
PubChem CID2922450
Molecular FormulaC19H16FNO5S3
Molecular Weight453.54 g/mol
Exact Mass453.02
IUPAC Name[2-ethoxy-4-[[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] methanesulfonate
SMILESCCOc1cc(C=C2SC(=S)N(c3ccc(F)cc3)C2=O)ccc1OS(C)(=O)=O
InChIInChI=1S/C19H16FNO5S3/c1-3-25-16-10-12(4-9-15(16)26-29(2,23)24)11-17-18(22)21(19(27)28-17)14-7-5-13(20)6-8-14/h4-11H,3H2,1-2H3
InChIKeyYUARDWXOEDNQBC-UHFFFAOYSA-N
XLogP3.97
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 53.97
H-Bond Donors ≤ 50
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': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [2-ethoxy-4-[[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] methanesulfonate 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

5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-(4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2770030
[2-methoxy-4-[(E)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] methanesulfonate
CID 2287924
(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1352202
2-[2-ethoxy-4-[(Z)-[3-(4-ethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 126269809
(5E)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126335065
(5E)-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126334847
(5Z)-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126344538
5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-(4-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3865637
2-[4-[(Z)-[3-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide
CID 126226863
N-(2,4-dichlorophenyl)-2-[2-ethoxy-4-[(Z)-[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 126251326
(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1420288
3-(4-fluorophenyl)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2938737

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-4-[[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] methanesulfonate?
The IUPAC name of [2-ethoxy-4-[[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] methanesulfonate (CID 2922450) is [2-ethoxy-4-[[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] methanesulfonate.
What is the SMILES notation for [2-ethoxy-4-[[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] methanesulfonate?
The canonical SMILES for [2-ethoxy-4-[[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] methanesulfonate is CCOc1cc(C=C2SC(=S)N(c3ccc(F)cc3)C2=O)ccc1OS(C)(=O)=O.
What is the InChIKey of [2-ethoxy-4-[[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] methanesulfonate?
The InChIKey is YUARDWXOEDNQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FNO5S3/c1-3-25-16-10-12(4-9-15(16)26-29(2,23)24)11-17-18(22)21(19(27)28-17)14-7-5-13(20)6-8-14/h4-11H,3H2,1-2H3.
What are the key properties of [2-ethoxy-4-[[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] methanesulfonate?
[2-ethoxy-4-[[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] methanesulfonate has a molecular weight of 453.54 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-4-[[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] methanesulfonate is sourced from PubChem (CID 2922450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).