2-[(5Z)-5-[[5-(4-methoxycarbonylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid

C24H17NO6S2 — CID 23474928

IUPAC2-[(5Z)-5-[[5-(4-methoxycarbonylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
SMILESCOC(=O)c1ccc(-c2ccc(/C=C3\SC(=S)N(C(C(=O)O)c4ccccc4)C3=O)o2)cc1
InChIInChI=1S/C24H17NO6S2/c1-30-23(29)16-9-7-14(8-10-16)18-12-11-17(31-18)13-19-21(26)25(24(32)33-19)20(22(27)28)15-5-3-2-4-6-15/h2-13,20H,1H3,(H,27,28)/b19-13-
InChIKeyZDBFRRSSTSLYSN-UYRXBGFRSA-N
MW479.54 g/mol
LogP4.76
Rot. Bonds6

About 2-[(5Z)-5-[[5-(4-methoxycarbonylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid

2-[(5Z)-5-[[5-(4-methoxycarbonylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid (PubChem CID 23474928) has the molecular formula C24H17NO6S2 and a molecular weight of 479.54 g/mol. Its IUPAC name is 2-[(5Z)-5-[[5-(4-methoxycarbonylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[(5Z)-5-[[5-(4-methoxycarbonylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
PubChem CID23474928
Molecular FormulaC24H17NO6S2
Molecular Weight479.54 g/mol
Exact Mass479.05
IUPAC Name2-[(5Z)-5-[[5-(4-methoxycarbonylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
SMILESCOC(=O)c1ccc(-c2ccc(/C=C3\SC(=S)N(C(C(=O)O)c4ccccc4)C3=O)o2)cc1
InChIInChI=1S/C24H17NO6S2/c1-30-23(29)16-9-7-14(8-10-16)18-12-11-17(31-18)13-19-21(26)25(24(32)33-19)20(22(27)28)15-5-3-2-4-6-15/h2-13,20H,1H3,(H,27,28)/b19-13-
InChIKeyZDBFRRSSTSLYSN-UYRXBGFRSA-N
XLogP4.76
TPSA97.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 54.76
H-Bond Donors ≤ 51
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[5-[(Z)-[3-[carboxy(phenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 23474923
2-[(5Z)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 6517221
(2R)-2-[(5Z)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 51984268
methyl 4-[5-[(E)-[2,4-dioxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
CID 126206987
methyl 4-[5-[(E)-[4-oxo-3-(7-propoxyheptyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
CID 143248383
(2R)-2-[(5E)-5-[[5-(4-methoxyphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoic acid
CID 51565222
ethyl 4-[5-[(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate
CID 1238983
methyl 4-[5-[(E)-[3-(4-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
CID 50872206
methyl 4-[5-[[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
CID 2921854
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-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
CID 1209303
2-[(5E)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid
CID 162394725

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[[5-(4-methoxycarbonylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid?
The IUPAC name of 2-[(5Z)-5-[[5-(4-methoxycarbonylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid (CID 23474928) is 2-[(5Z)-5-[[5-(4-methoxycarbonylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid.
What is the SMILES notation for 2-[(5Z)-5-[[5-(4-methoxycarbonylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid?
The canonical SMILES for 2-[(5Z)-5-[[5-(4-methoxycarbonylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid is COC(=O)c1ccc(-c2ccc(/C=C3\SC(=S)N(C(C(=O)O)c4ccccc4)C3=O)o2)cc1.
What is the InChIKey of 2-[(5Z)-5-[[5-(4-methoxycarbonylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid?
The InChIKey is ZDBFRRSSTSLYSN-UYRXBGFRSA-N. The full InChI is InChI=1S/C24H17NO6S2/c1-30-23(29)16-9-7-14(8-10-16)18-12-11-17(31-18)13-19-21(26)25(24(32)33-19)20(22(27)28)15-5-3-2-4-6-15/h2-13,20H,1H3,(H,27,28)/b19-13-.
What are the key properties of 2-[(5Z)-5-[[5-(4-methoxycarbonylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid?
2-[(5Z)-5-[[5-(4-methoxycarbonylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid has a molecular weight of 479.54 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[[5-(4-methoxycarbonylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid is sourced from PubChem (CID 23474928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).