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

C23H17NO5S2 — CID 1232667

IUPAC[2-ethoxy-4-[(E)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] furan-2-carboxylate
SMILESCCOc1cc(/C=C2/SC(=S)N(c3ccccc3)C2=O)ccc1OC(=O)c1ccco1
InChIInChI=1S/C23H17NO5S2/c1-2-27-19-13-15(10-11-17(19)29-22(26)18-9-6-12-28-18)14-20-21(25)24(23(30)31-20)16-7-4-3-5-8-16/h3-14H,2H2,1H3/b20-14+
InChIKeyGOVIKCXDHNPDID-XSFVSMFZSA-N
MW451.53 g/mol
LogP5.30
Rot. Bonds6

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

[2-ethoxy-4-[(E)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] furan-2-carboxylate (PubChem CID 1232667) has the molecular formula C23H17NO5S2 and a molecular weight of 451.53 g/mol. Its IUPAC name is [2-ethoxy-4-[(E)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] furan-2-carboxylate.

Molecular Properties

Compound Name[2-ethoxy-4-[(E)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] furan-2-carboxylate
PubChem CID1232667
Molecular FormulaC23H17NO5S2
Molecular Weight451.53 g/mol
Exact Mass451.05
IUPAC Name[2-ethoxy-4-[(E)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] furan-2-carboxylate
SMILESCCOc1cc(/C=C2/SC(=S)N(c3ccccc3)C2=O)ccc1OC(=O)c1ccco1
InChIInChI=1S/C23H17NO5S2/c1-2-27-19-13-15(10-11-17(19)29-22(26)18-9-6-12-28-18)14-20-21(25)24(23(30)31-20)16-7-4-3-5-8-16/h3-14H,2H2,1H3/b20-14+
InChIKeyGOVIKCXDHNPDID-XSFVSMFZSA-N
XLogP5.30
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.53
LogP ≤ 55.30
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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[4-[[3-(4-ethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate
CID 1310305
[2-ethoxy-4-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] furan-2-carboxylate
CID 2935672
[2-ethoxy-4-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-chlorobenzoate
CID 2181355
(5E)-5-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2202248
[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-phenylmethoxyphenyl)methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2297427
[4-[(E)-[3-(4-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenyl] thiophene-2-carboxylate
CID 50871655
[2-ethoxy-4-[(E)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] thiophene-2-carboxylate
CID 2287559
5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2849158
2-[4-[(E)-[3-(3-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetic acid
CID 27421273
(5Z)-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126345212
[3-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] furan-2-carboxylate
CID 2181175

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-4-[(E)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] furan-2-carboxylate?
The IUPAC name of [2-ethoxy-4-[(E)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] furan-2-carboxylate (CID 1232667) is [2-ethoxy-4-[(E)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] furan-2-carboxylate.
What is the SMILES notation for [2-ethoxy-4-[(E)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] furan-2-carboxylate?
The canonical SMILES for [2-ethoxy-4-[(E)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] furan-2-carboxylate is CCOc1cc(/C=C2/SC(=S)N(c3ccccc3)C2=O)ccc1OC(=O)c1ccco1.
What is the InChIKey of [2-ethoxy-4-[(E)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] furan-2-carboxylate?
The InChIKey is GOVIKCXDHNPDID-XSFVSMFZSA-N. The full InChI is InChI=1S/C23H17NO5S2/c1-2-27-19-13-15(10-11-17(19)29-22(26)18-9-6-12-28-18)14-20-21(25)24(23(30)31-20)16-7-4-3-5-8-16/h3-14H,2H2,1H3/b20-14+.
What are the key properties of [2-ethoxy-4-[(E)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] furan-2-carboxylate?
[2-ethoxy-4-[(E)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] furan-2-carboxylate has a molecular weight of 451.53 g/mol, XLogP of 5.30, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-4-[(E)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] furan-2-carboxylate is sourced from PubChem (CID 1232667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).