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

C18H14N2O6S2 — CID 4834219

IUPAC[4-[(3-acetamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] furan-2-carboxylate
SMILESCOc1cc(C=C2SC(=S)N(NC(C)=O)C2=O)ccc1OC(=O)c1ccco1
InChIInChI=1S/C18H14N2O6S2/c1-10(21)19-20-16(22)15(28-18(20)27)9-11-5-6-12(14(8-11)24-2)26-17(23)13-4-3-7-25-13/h3-9H,1-2H3,(H,19,21)
InChIKeyRIYGZRKFEJPEDN-UHFFFAOYSA-N
MW418.45 g/mol
LogP2.76
Rot. Bonds5

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

[4-[(3-acetamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] furan-2-carboxylate (PubChem CID 4834219) has the molecular formula C18H14N2O6S2 and a molecular weight of 418.45 g/mol. Its IUPAC name is [4-[(3-acetamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] furan-2-carboxylate.

Molecular Properties

Compound Name[4-[(3-acetamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] furan-2-carboxylate
PubChem CID4834219
Molecular FormulaC18H14N2O6S2
Molecular Weight418.45 g/mol
Exact Mass418.03
IUPAC Name[4-[(3-acetamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] furan-2-carboxylate
SMILESCOc1cc(C=C2SC(=S)N(NC(C)=O)C2=O)ccc1OC(=O)c1ccco1
InChIInChI=1S/C18H14N2O6S2/c1-10(21)19-20-16(22)15(28-18(20)27)9-11-5-6-12(14(8-11)24-2)26-17(23)13-4-3-7-25-13/h3-9H,1-2H3,(H,19,21)
InChIKeyRIYGZRKFEJPEDN-UHFFFAOYSA-N
XLogP2.76
TPSA98.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 52.76
H-Bond Donors ≤ 51
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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[4-[(Z)-(3-acetamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] furan-2-carboxylate
CID 2574532
[4-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] furan-2-carboxylate
CID 5457043
[4-[[3-(4-ethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate
CID 1310305
N-[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 19176712
N-[(5Z)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 19176717
[2-methoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] furan-2-carboxylate
CID 1353580
N-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetamide
CID 3119930
N-[(5Z)-5-[(4-hexoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 19171842
[4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenyl] furan-2-carboxylate
CID 29401774
[2-ethoxy-4-[(E)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] furan-2-carboxylate
CID 1232667
N-[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetamide
CID 6136291
[2-ethoxy-4-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] furan-2-carboxylate
CID 2935672

Frequently Asked Questions

What is the IUPAC name of [4-[(3-acetamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] furan-2-carboxylate?
The IUPAC name of [4-[(3-acetamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] furan-2-carboxylate (CID 4834219) is [4-[(3-acetamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] furan-2-carboxylate.
What is the SMILES notation for [4-[(3-acetamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] furan-2-carboxylate?
The canonical SMILES for [4-[(3-acetamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] furan-2-carboxylate is COc1cc(C=C2SC(=S)N(NC(C)=O)C2=O)ccc1OC(=O)c1ccco1.
What is the InChIKey of [4-[(3-acetamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] furan-2-carboxylate?
The InChIKey is RIYGZRKFEJPEDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O6S2/c1-10(21)19-20-16(22)15(28-18(20)27)9-11-5-6-12(14(8-11)24-2)26-17(23)13-4-3-7-25-13/h3-9H,1-2H3,(H,19,21).
What are the key properties of [4-[(3-acetamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] furan-2-carboxylate?
[4-[(3-acetamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] furan-2-carboxylate has a molecular weight of 418.45 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-acetamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] furan-2-carboxylate is sourced from PubChem (CID 4834219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).