ethyl 2-[2-methoxy-6-[(E)-[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate

C22H21NO5S2 — CID 2298473

IUPACethyl 2-[2-methoxy-6-[(E)-[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
SMILESCCOC(=O)COc1c(/C=C2/SC(=S)N(c3ccccc3C)C2=O)cccc1OC
InChIInChI=1S/C22H21NO5S2/c1-4-27-19(24)13-28-20-15(9-7-11-17(20)26-3)12-18-21(25)23(22(29)30-18)16-10-6-5-8-14(16)2/h5-12H,4,13H2,1-3H3/b18-12+
InChIKeyCFDBYWWFZFLLHE-LDADJPATSA-N
MW443.55 g/mol
LogP4.35
Rot. Bonds7

About ethyl 2-[2-methoxy-6-[(E)-[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate

ethyl 2-[2-methoxy-6-[(E)-[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (PubChem CID 2298473) has the molecular formula C22H21NO5S2 and a molecular weight of 443.55 g/mol. Its IUPAC name is ethyl 2-[2-methoxy-6-[(E)-[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-methoxy-6-[(E)-[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
PubChem CID2298473
Molecular FormulaC22H21NO5S2
Molecular Weight443.55 g/mol
Exact Mass443.09
IUPAC Nameethyl 2-[2-methoxy-6-[(E)-[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
SMILESCCOC(=O)COc1c(/C=C2/SC(=S)N(c3ccccc3C)C2=O)cccc1OC
InChIInChI=1S/C22H21NO5S2/c1-4-27-19(24)13-28-20-15(9-7-11-17(20)26-3)12-18-21(25)23(22(29)30-18)16-10-6-5-8-14(16)2/h5-12H,4,13H2,1-3H3/b18-12+
InChIKeyCFDBYWWFZFLLHE-LDADJPATSA-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

ethyl 2-[2-[(E)-[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate
CID 2297159
2-[2-methoxy-6-[(E)-[3-(2-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 126346451
2-[2-ethoxy-6-[(Z)-[3-(2-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 126206931
2-[2-[(E)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]acetic acid
CID 126206056
ethyl 2-[4-[(E)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetate
CID 18774190
(5E)-5-[(2,3-dimethoxyphenyl)methylidene]-3-(2-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1394381
(5Z)-3-(2-chlorophenyl)-5-[(2,3-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1394769
(5E)-3-(2-chlorophenyl)-5-[(2,3-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1394768
(5E)-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126336502
2-[2-[(Z)-[3-(2,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid
CID 126347402
(5Z)-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126336404
ethyl 2-[5-[(E)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetate
CID 126221904

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-methoxy-6-[(E)-[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[2-methoxy-6-[(E)-[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (CID 2298473) is ethyl 2-[2-methoxy-6-[(E)-[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-methoxy-6-[(E)-[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[2-methoxy-6-[(E)-[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is CCOC(=O)COc1c(/C=C2/SC(=S)N(c3ccccc3C)C2=O)cccc1OC.
What is the InChIKey of ethyl 2-[2-methoxy-6-[(E)-[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?
The InChIKey is CFDBYWWFZFLLHE-LDADJPATSA-N. The full InChI is InChI=1S/C22H21NO5S2/c1-4-27-19(24)13-28-20-15(9-7-11-17(20)26-3)12-18-21(25)23(22(29)30-18)16-10-6-5-8-14(16)2/h5-12H,4,13H2,1-3H3/b18-12+.
What are the key properties of ethyl 2-[2-methoxy-6-[(E)-[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?
ethyl 2-[2-methoxy-6-[(E)-[3-(2-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 ethyl 2-[2-methoxy-6-[(E)-[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 2298473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).