[2-ethoxy-4-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] furan-2-carboxylate

C20H17NO5S2 — CID 2935672

IUPAC[2-ethoxy-4-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] furan-2-carboxylate
SMILESC=CCN1C(=O)C(=Cc2ccc(OC(=O)c3ccco3)c(OCC)c2)SC1=S
InChIInChI=1S/C20H17NO5S2/c1-3-9-21-18(22)17(28-20(21)27)12-13-7-8-14(16(11-13)24-4-2)26-19(23)15-6-5-10-25-15/h3,5-8,10-12H,1,4,9H2,2H3
InChIKeyGDQFIYGDPOMIDG-UHFFFAOYSA-N
MW415.49 g/mol
LogP4.28
Rot. Bonds7

About [2-ethoxy-4-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] furan-2-carboxylate

[2-ethoxy-4-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] furan-2-carboxylate (PubChem CID 2935672) has the molecular formula C20H17NO5S2 and a molecular weight of 415.49 g/mol. Its IUPAC name is [2-ethoxy-4-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] furan-2-carboxylate.

Molecular Properties

Compound Name[2-ethoxy-4-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] furan-2-carboxylate
PubChem CID2935672
Molecular FormulaC20H17NO5S2
Molecular Weight415.49 g/mol
Exact Mass415.05
IUPAC Name[2-ethoxy-4-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] furan-2-carboxylate
SMILESC=CCN1C(=O)C(=Cc2ccc(OC(=O)c3ccco3)c(OCC)c2)SC1=S
InChIInChI=1S/C20H17NO5S2/c1-3-9-21-18(22)17(28-20(21)27)12-13-7-8-14(16(11-13)24-4-2)26-19(23)15-6-5-10-25-15/h3,5-8,10-12H,1,4,9H2,2H3
InChIKeyGDQFIYGDPOMIDG-UHFFFAOYSA-N
XLogP4.28
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[2-ethoxy-4-[(E)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] furan-2-carboxylate
CID 1232667
[4-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] furan-2-carboxylate
CID 5457043
(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1351315
(5E)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 44806929
[4-[[3-(4-ethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate
CID 1310305
5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3108818
5-[[4-[3-(2-chlorophenoxy)propoxy]-3-ethoxyphenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2907319
(5Z)-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 96867557
2-[(5Z)-5-[(3,4-diethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 1327381
[2-methoxy-4-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] naphthalene-1-carboxylate
CID 2261378
[2-methoxy-5-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] acetate
CID 2940781
N-(3,4-dimethylphenyl)-2-[2-ethoxy-4-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
CID 73382249

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-4-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] furan-2-carboxylate?
The IUPAC name of [2-ethoxy-4-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] furan-2-carboxylate (CID 2935672) is [2-ethoxy-4-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] furan-2-carboxylate.
What is the SMILES notation for [2-ethoxy-4-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] furan-2-carboxylate?
The canonical SMILES for [2-ethoxy-4-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] furan-2-carboxylate is C=CCN1C(=O)C(=Cc2ccc(OC(=O)c3ccco3)c(OCC)c2)SC1=S.
What is the InChIKey of [2-ethoxy-4-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] furan-2-carboxylate?
The InChIKey is GDQFIYGDPOMIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO5S2/c1-3-9-21-18(22)17(28-20(21)27)12-13-7-8-14(16(11-13)24-4-2)26-19(23)15-6-5-10-25-15/h3,5-8,10-12H,1,4,9H2,2H3.
What are the key properties of [2-ethoxy-4-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] furan-2-carboxylate?
[2-ethoxy-4-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] furan-2-carboxylate has a molecular weight of 415.49 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-4-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] furan-2-carboxylate is sourced from PubChem (CID 2935672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).