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

C23H17NO5S2 — CID 5457043

IUPAC[4-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] furan-2-carboxylate
SMILESCOc1cc(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)ccc1OC(=O)c1ccco1
InChIInChI=1S/C23H17NO5S2/c1-27-19-12-16(9-10-17(19)29-22(26)18-8-5-11-28-18)13-20-21(25)24(23(30)31-20)14-15-6-3-2-4-7-15/h2-13H,14H2,1H3/b20-13+
InChIKeyCVFJPCAVIXRITP-DEDYPNTBSA-N
MW451.53 g/mol
LogP4.91
Rot. Bonds6

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

[4-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] furan-2-carboxylate (PubChem CID 5457043) has the molecular formula C23H17NO5S2 and a molecular weight of 451.53 g/mol. Its IUPAC name is [4-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] furan-2-carboxylate.

Molecular Properties

Compound Name[4-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] furan-2-carboxylate
PubChem CID5457043
Molecular FormulaC23H17NO5S2
Molecular Weight451.53 g/mol
Exact Mass451.05
IUPAC Name[4-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] furan-2-carboxylate
SMILESCOc1cc(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)ccc1OC(=O)c1ccco1
InChIInChI=1S/C23H17NO5S2/c1-27-19-12-16(9-10-17(19)29-22(26)18-8-5-11-28-18)13-20-21(25)24(23(30)31-20)14-15-6-3-2-4-7-15/h2-13H,14H2,1H3/b20-13+
InChIKeyCVFJPCAVIXRITP-DEDYPNTBSA-N
XLogP4.91
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 54.91
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'}

Analyze [4-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] furan-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 3-bromobenzoate
CID 18773037
[4-[[3-(4-ethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate
CID 1310305
[4-[(3-acetamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] furan-2-carboxylate
CID 4834219
[4-[(Z)-(3-acetamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] furan-2-carboxylate
CID 2574532
[4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
CID 1347672
[2-ethoxy-4-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] furan-2-carboxylate
CID 2935672
2-[(5E)-5-[(4-benzoyloxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 18773913
3-benzyl-5-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 73385379
(5Z)-3-benzyl-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1301704
(5Z)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 27046874
(5E)-3-benzyl-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1214175
3-benzyl-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2871396

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] furan-2-carboxylate?
The IUPAC name of [4-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] furan-2-carboxylate (CID 5457043) is [4-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] furan-2-carboxylate.
What is the SMILES notation for [4-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] furan-2-carboxylate?
The canonical SMILES for [4-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] furan-2-carboxylate is COc1cc(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)ccc1OC(=O)c1ccco1.
What is the InChIKey of [4-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] furan-2-carboxylate?
The InChIKey is CVFJPCAVIXRITP-DEDYPNTBSA-N. The full InChI is InChI=1S/C23H17NO5S2/c1-27-19-12-16(9-10-17(19)29-22(26)18-8-5-11-28-18)13-20-21(25)24(23(30)31-20)14-15-6-3-2-4-7-15/h2-13H,14H2,1H3/b20-13+.
What are the key properties of [4-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] furan-2-carboxylate?
[4-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] furan-2-carboxylate has a molecular weight of 451.53 g/mol, XLogP of 4.91, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] furan-2-carboxylate is sourced from PubChem (CID 5457043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).