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

C23H23NO6S2 — CID 126345315

IUPACmethyl 2-[2-ethoxy-4-[(E)-[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
SMILESCCOc1ccc(N2C(=O)/C(=C\c3ccc(OCC(=O)OC)c(OCC)c3)SC2=S)cc1
InChIInChI=1S/C23H23NO6S2/c1-4-28-17-9-7-16(8-10-17)24-22(26)20(32-23(24)31)13-15-6-11-18(19(12-15)29-5-2)30-14-21(25)27-3/h6-13H,4-5,14H2,1-3H3/b20-13+
InChIKeyFLTHEOYPFKHAPH-DEDYPNTBSA-N
MW473.57 g/mol
LogP4.44
Rot. Bonds9

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

methyl 2-[2-ethoxy-4-[(E)-[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (PubChem CID 126345315) has the molecular formula C23H23NO6S2 and a molecular weight of 473.57 g/mol. Its IUPAC name is methyl 2-[2-ethoxy-4-[(E)-[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-ethoxy-4-[(E)-[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
PubChem CID126345315
Molecular FormulaC23H23NO6S2
Molecular Weight473.57 g/mol
Exact Mass473.10
IUPAC Namemethyl 2-[2-ethoxy-4-[(E)-[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
SMILESCCOc1ccc(N2C(=O)/C(=C\c3ccc(OCC(=O)OC)c(OCC)c3)SC2=S)cc1
InChIInChI=1S/C23H23NO6S2/c1-4-28-17-9-7-16(8-10-17)24-22(26)20(32-23(24)31)13-15-6-11-18(19(12-15)29-5-2)30-14-21(25)27-3/h6-13H,4-5,14H2,1-3H3/b20-13+
InChIKeyFLTHEOYPFKHAPH-DEDYPNTBSA-N
XLogP4.44
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 126354296
(5Z)-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126344538
(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1352202
ethyl 2-[2-methoxy-5-[(E)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 126209592
N-(3-chloro-2-methylphenyl)-2-[2-ethoxy-4-[(Z)-[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 126247819
(5E)-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126334847
2-[2-ethoxy-4-[(Z)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3-methoxyphenyl)acetamide
CID 126243002
2-[2-ethoxy-4-[(Z)-[3-(4-ethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methoxyphenyl)acetamide
CID 126254568
N-(4-ethoxyphenyl)-2-[4-[(Z)-[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide
CID 126258972
2-[2-ethoxy-4-[(Z)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-ethylphenyl)acetamide
CID 126271179
ethyl 2-[4-[(E)-[3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate
CID 50873229
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-ethoxy-4-[(E)-[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?
The IUPAC name of methyl 2-[2-ethoxy-4-[(E)-[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (CID 126345315) is methyl 2-[2-ethoxy-4-[(E)-[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[2-ethoxy-4-[(E)-[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[2-ethoxy-4-[(E)-[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is CCOc1ccc(N2C(=O)/C(=C\c3ccc(OCC(=O)OC)c(OCC)c3)SC2=S)cc1.
What is the InChIKey of methyl 2-[2-ethoxy-4-[(E)-[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?
The InChIKey is FLTHEOYPFKHAPH-DEDYPNTBSA-N. The full InChI is InChI=1S/C23H23NO6S2/c1-4-28-17-9-7-16(8-10-17)24-22(26)20(32-23(24)31)13-15-6-11-18(19(12-15)29-5-2)30-14-21(25)27-3/h6-13H,4-5,14H2,1-3H3/b20-13+.
What are the key properties of methyl 2-[2-ethoxy-4-[(E)-[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?
methyl 2-[2-ethoxy-4-[(E)-[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate has a molecular weight of 473.57 g/mol, XLogP of 4.44, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-ethoxy-4-[(E)-[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 126345315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).