2-[4-[(E)-[3-[(4-fluorobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid

C20H15FN2O6S2 — CID 27420924

IUPAC2-[4-[(E)-[3-[(4-fluorobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
SMILESCOc1cc(/C=C2/SC(=S)N(NC(=O)c3ccc(F)cc3)C2=O)ccc1OCC(=O)O
InChIInChI=1S/C20H15FN2O6S2/c1-28-15-8-11(2-7-14(15)29-10-17(24)25)9-16-19(27)23(20(30)31-16)22-18(26)12-3-5-13(21)6-4-12/h2-9H,10H2,1H3,(H,22,26)(H,24,25)/b16-9+
InChIKeyYEJLKRNZNBUKBW-CXUHLZMHSA-N
MW462.48 g/mol
LogP2.84
Rot. Bonds7

About 2-[4-[(E)-[3-[(4-fluorobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid

2-[4-[(E)-[3-[(4-fluorobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid (PubChem CID 27420924) has the molecular formula C20H15FN2O6S2 and a molecular weight of 462.48 g/mol. Its IUPAC name is 2-[4-[(E)-[3-[(4-fluorobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(E)-[3-[(4-fluorobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
PubChem CID27420924
Molecular FormulaC20H15FN2O6S2
Molecular Weight462.48 g/mol
Exact Mass462.04
IUPAC Name2-[4-[(E)-[3-[(4-fluorobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
SMILESCOc1cc(/C=C2/SC(=S)N(NC(=O)c3ccc(F)cc3)C2=O)ccc1OCC(=O)O
InChIInChI=1S/C20H15FN2O6S2/c1-28-15-8-11(2-7-14(15)29-10-17(24)25)9-16-19(27)23(20(30)31-16)22-18(26)12-3-5-13(21)6-4-12/h2-9H,10H2,1H3,(H,22,26)(H,24,25)/b16-9+
InChIKeyYEJLKRNZNBUKBW-CXUHLZMHSA-N
XLogP2.84
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.48
LogP ≤ 52.84
H-Bond Donors ≤ 52
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'}

Analyze 2-[4-[(E)-[3-[(4-fluorobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid 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

2-[2-ethoxy-4-[(E)-[3-[(4-methoxybenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 27421360
4-chloro-N-[(5Z)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 126337921
2-[2-ethoxy-4-[(E)-[3-[(4-methylbenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 27421347
4-fluoro-N-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]benzamide
CID 4655316
N-[5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methoxybenzamide
CID 3538311
[4-[(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 73462872
N-[5-[[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methoxybenzamide
CID 4098707
3-[2-methoxy-4-[(E)-[4-oxo-3-(pyridine-4-carbonylamino)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 27418509
4-chloro-N-[(5Z)-5-[(3-methoxy-4-propoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 19200508
2-[2-methoxy-4-[(Z)-[4-oxo-2-sulfanylidene-3-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 6275414
N-[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide
CID 2042648
N-[(5Z)-5-[(4-hexoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 19171689

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-[3-[(4-fluorobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid?
The IUPAC name of 2-[4-[(E)-[3-[(4-fluorobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid (CID 27420924) is 2-[4-[(E)-[3-[(4-fluorobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(E)-[3-[(4-fluorobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid?
The canonical SMILES for 2-[4-[(E)-[3-[(4-fluorobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid is COc1cc(/C=C2/SC(=S)N(NC(=O)c3ccc(F)cc3)C2=O)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-[(E)-[3-[(4-fluorobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid?
The InChIKey is YEJLKRNZNBUKBW-CXUHLZMHSA-N. The full InChI is InChI=1S/C20H15FN2O6S2/c1-28-15-8-11(2-7-14(15)29-10-17(24)25)9-16-19(27)23(20(30)31-16)22-18(26)12-3-5-13(21)6-4-12/h2-9H,10H2,1H3,(H,22,26)(H,24,25)/b16-9+.
What are the key properties of 2-[4-[(E)-[3-[(4-fluorobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid?
2-[4-[(E)-[3-[(4-fluorobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid has a molecular weight of 462.48 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-[3-[(4-fluorobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid is sourced from PubChem (CID 27420924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).