2-[5-[[5-[3,5-bis(methoxycarbonyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

C20H15NO8S2 — CID 4190166

IUPAC2-[5-[[5-[3,5-bis(methoxycarbonyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCOC(=O)c1cc(C(=O)OC)cc(-c2ccc(C=C3SC(=S)N(CC(=O)O)C3=O)o2)c1
InChIInChI=1S/C20H15NO8S2/c1-27-18(25)11-5-10(6-12(7-11)19(26)28-2)14-4-3-13(29-14)8-15-17(24)21(9-16(22)23)20(30)31-15/h3-8H,9H2,1-2H3,(H,22,23)
InChIKeyFAKOQTYLYFBMQV-UHFFFAOYSA-N
MW461.47 g/mol
LogP2.81
Rot. Bonds6

About 2-[5-[[5-[3,5-bis(methoxycarbonyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

2-[5-[[5-[3,5-bis(methoxycarbonyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 4190166) has the molecular formula C20H15NO8S2 and a molecular weight of 461.47 g/mol. Its IUPAC name is 2-[5-[[5-[3,5-bis(methoxycarbonyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[[5-[3,5-bis(methoxycarbonyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
PubChem CID4190166
Molecular FormulaC20H15NO8S2
Molecular Weight461.47 g/mol
Exact Mass461.02
IUPAC Name2-[5-[[5-[3,5-bis(methoxycarbonyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCOC(=O)c1cc(C(=O)OC)cc(-c2ccc(C=C3SC(=S)N(CC(=O)O)C3=O)o2)c1
InChIInChI=1S/C20H15NO8S2/c1-27-18(25)11-5-10(6-12(7-11)19(26)28-2)14-4-3-13(29-14)8-15-17(24)21(9-16(22)23)20(30)31-15/h3-8H,9H2,1-2H3,(H,22,23)
InChIKeyFAKOQTYLYFBMQV-UHFFFAOYSA-N
XLogP2.81
TPSA123.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.47
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

dimethyl 5-[5-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzene-1,3-dicarboxylate
CID 4516743
methyl 4-[5-[(E)-[4-oxo-3-(7-propoxyheptyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
CID 143248383
2-[(5E)-5-[[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 18774199
2-[(5Z)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 1365449
methyl 4-[5-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-3-methylbenzoate
CID 126376200
3-[(5Z)-5-[[5-(3,5-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 6196013
2-[(5Z)-5-[[5-(3-methyl-4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2262924
2-[(5E)-5-[[5-(3-methyl-4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2262922
2-[(5E)-5-[[5-(4-methoxyphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 2140734
ethyl 2-[(5E)-4-oxo-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 58643228
2-[(5E)-5-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 1205383
2-[(5Z)-5-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 1205384

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[5-[3,5-bis(methoxycarbonyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[5-[[5-[3,5-bis(methoxycarbonyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 4190166) is 2-[5-[[5-[3,5-bis(methoxycarbonyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[5-[[5-[3,5-bis(methoxycarbonyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[5-[[5-[3,5-bis(methoxycarbonyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is COC(=O)c1cc(C(=O)OC)cc(-c2ccc(C=C3SC(=S)N(CC(=O)O)C3=O)o2)c1.
What is the InChIKey of 2-[5-[[5-[3,5-bis(methoxycarbonyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is FAKOQTYLYFBMQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO8S2/c1-27-18(25)11-5-10(6-12(7-11)19(26)28-2)14-4-3-13(29-14)8-15-17(24)21(9-16(22)23)20(30)31-15/h3-8H,9H2,1-2H3,(H,22,23).
What are the key properties of 2-[5-[[5-[3,5-bis(methoxycarbonyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
2-[5-[[5-[3,5-bis(methoxycarbonyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 461.47 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[5-[3,5-bis(methoxycarbonyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 4190166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).