methyl 2-[2-ethoxy-4-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate

C22H21NO5S2 — CID 126354296

IUPACmethyl 2-[2-ethoxy-4-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
SMILESCCOc1cc(/C=C2\SC(=S)N(c3ccc(C)cc3)C2=O)ccc1OCC(=O)OC
InChIInChI=1S/C22H21NO5S2/c1-4-27-18-11-15(7-10-17(18)28-13-20(24)26-3)12-19-21(25)23(22(29)30-19)16-8-5-14(2)6-9-16/h5-12H,4,13H2,1-3H3/b19-12-
InChIKeySUJWYKQHQACIAE-UNOMPAQXSA-N
MW443.55 g/mol
LogP4.35
Rot. Bonds7

About methyl 2-[2-ethoxy-4-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate

methyl 2-[2-ethoxy-4-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (PubChem CID 126354296) has the molecular formula C22H21NO5S2 and a molecular weight of 443.55 g/mol. Its IUPAC name is methyl 2-[2-ethoxy-4-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-ethoxy-4-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
PubChem CID126354296
Molecular FormulaC22H21NO5S2
Molecular Weight443.55 g/mol
Exact Mass443.09
IUPAC Namemethyl 2-[2-ethoxy-4-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
SMILESCCOc1cc(/C=C2\SC(=S)N(c3ccc(C)cc3)C2=O)ccc1OCC(=O)OC
InChIInChI=1S/C22H21NO5S2/c1-4-27-18-11-15(7-10-17(18)28-13-20(24)26-3)12-19-21(25)23(22(29)30-19)16-8-5-14(2)6-9-16/h5-12H,4,13H2,1-3H3/b19-12-
InChIKeySUJWYKQHQACIAE-UNOMPAQXSA-N
XLogP4.35
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 54.35
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[2-ethoxy-4-[(E)-[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 126345315
ethyl 2-[2-methoxy-5-[(E)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 126209592
methyl 2-[2-bromo-6-ethoxy-4-[(E)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 126344121
2-[2-ethoxy-4-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-ethylphenyl)acetamide
CID 126271284
ethyl 2-[4-[(E)-[3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate
CID 50873229
(5Z)-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2297427
2-[2-ethoxy-4-[(E)-[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 19581641
methyl 2-[2-iodo-6-methoxy-4-[(E)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 126339024
(5E)-5-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2202248
2-[4-[(Z)-[3-(3-chloro-4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 126184998
2-[2-methoxy-4-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2,4,6-trimethylphenyl)acetamide
CID 126266933
(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1352202

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-ethoxy-4-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?
The IUPAC name of methyl 2-[2-ethoxy-4-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (CID 126354296) is methyl 2-[2-ethoxy-4-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[2-ethoxy-4-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[2-ethoxy-4-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is CCOc1cc(/C=C2\SC(=S)N(c3ccc(C)cc3)C2=O)ccc1OCC(=O)OC.
What is the InChIKey of methyl 2-[2-ethoxy-4-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?
The InChIKey is SUJWYKQHQACIAE-UNOMPAQXSA-N. The full InChI is InChI=1S/C22H21NO5S2/c1-4-27-18-11-15(7-10-17(18)28-13-20(24)26-3)12-19-21(25)23(22(29)30-19)16-8-5-14(2)6-9-16/h5-12H,4,13H2,1-3H3/b19-12-.
What are the key properties of methyl 2-[2-ethoxy-4-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?
methyl 2-[2-ethoxy-4-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate has a molecular weight of 443.55 g/mol, XLogP of 4.35, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-ethoxy-4-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 126354296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).