4-[4-hydroxy-5-[(E)-[(5E)-5-indol-2-ylidenefuran-2-ylidene]methyl]-2-sulfanylidene-1,3-thiazol-3-yl]benzoic acid

C23H14N2O4S2 — CID 135765181

IUPAC4-[4-hydroxy-5-[(E)-[(5E)-5-indol-2-ylidenefuran-2-ylidene]methyl]-2-sulfanylidene-1,3-thiazol-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2c(O)c(/C=c3\cc/c(=C4/C=c5ccccc5=N4)o3)sc2=S)cc1
InChIInChI=1S/C23H14N2O4S2/c26-21-20(31-23(30)25(21)15-7-5-13(6-8-15)22(27)28)12-16-9-10-19(29-16)18-11-14-3-1-2-4-17(14)24-18/h1-12,26H,(H,27,28)/b16-12+,19-18+
InChIKeyFBMWBKDRPLYQJJ-IRYZSLSISA-N
MW446.51 g/mol
LogP2.32
Rot. Bonds3

About 4-[4-hydroxy-5-[(E)-[(5E)-5-indol-2-ylidenefuran-2-ylidene]methyl]-2-sulfanylidene-1,3-thiazol-3-yl]benzoic acid

4-[4-hydroxy-5-[(E)-[(5E)-5-indol-2-ylidenefuran-2-ylidene]methyl]-2-sulfanylidene-1,3-thiazol-3-yl]benzoic acid (PubChem CID 135765181) has the molecular formula C23H14N2O4S2 and a molecular weight of 446.51 g/mol. Its IUPAC name is 4-[4-hydroxy-5-[(E)-[(5E)-5-indol-2-ylidenefuran-2-ylidene]methyl]-2-sulfanylidene-1,3-thiazol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-hydroxy-5-[(E)-[(5E)-5-indol-2-ylidenefuran-2-ylidene]methyl]-2-sulfanylidene-1,3-thiazol-3-yl]benzoic acid
PubChem CID135765181
Molecular FormulaC23H14N2O4S2
Molecular Weight446.51 g/mol
Exact Mass446.04
IUPAC Name4-[4-hydroxy-5-[(E)-[(5E)-5-indol-2-ylidenefuran-2-ylidene]methyl]-2-sulfanylidene-1,3-thiazol-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2c(O)c(/C=c3\cc/c(=C4/C=c5ccccc5=N4)o3)sc2=S)cc1
InChIInChI=1S/C23H14N2O4S2/c26-21-20(31-23(30)25(21)15-7-5-13(6-8-15)22(27)28)12-16-9-10-19(29-16)18-11-14-3-1-2-4-17(14)24-18/h1-12,26H,(H,27,28)/b16-12+,19-18+
InChIKeyFBMWBKDRPLYQJJ-IRYZSLSISA-N
XLogP2.32
TPSA87.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

6-[4-hydroxy-2-sulfanylidene-5-[(E)-[(5Z)-5-[6-(trifluoromethyl)indol-2-ylidene]furan-2-ylidene]methyl]-1,3-thiazol-3-yl]hexanoic acid
CID 135475721
6-[4-hydroxy-2-sulfanylidene-5-[(Z)-[(5E)-5-[6-(trifluoromethyl)indol-2-ylidene]furan-2-ylidene]methyl]-1,3-thiazol-3-yl]hexanoic acid
CID 135508511
4-[5-[3-[3-(4-carboxyphenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]propa-1,2-dienyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]benzoic acid
CID 91266172
4-[4-hydroxy-5-[(E)-(2-methoxycarbonylindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]benzoic acid
CID 135653298
4-[5-[(Z)-(7-ethylindol-3-ylidene)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]benzoic acid
CID 135841282
5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-3-(3-methylphenyl)-1,3-thiazole-2-thione
CID 2034665
4-[4-hydroxy-2-sulfanylidene-5-[4-(1,3,3-trimethylindol-2-ylidene)buta-1,2-dienyl]-1,3-thiazol-3-yl]benzoic acid
CID 91393510
methyl 4-(5-ethenyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)benzoate
CID 91402639
(3Z)-3-[[4-hydroxy-3-(3-methoxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-7-methoxyquinolin-2-one
CID 136663131
(7E)-7-[[3-(3-chlorophenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 135653169
6-[4-hydroxy-5-[(E)-[(5Z)-5-indol-5-ylidenefuran-2-ylidene]methyl]-2-sulfanylidene-1,3-thiazol-3-yl]hexanoic acid
CID 135412937
3-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylbenzoic acid
CID 4514806

Frequently Asked Questions

What is the IUPAC name of 4-[4-hydroxy-5-[(E)-[(5E)-5-indol-2-ylidenefuran-2-ylidene]methyl]-2-sulfanylidene-1,3-thiazol-3-yl]benzoic acid?
The IUPAC name of 4-[4-hydroxy-5-[(E)-[(5E)-5-indol-2-ylidenefuran-2-ylidene]methyl]-2-sulfanylidene-1,3-thiazol-3-yl]benzoic acid (CID 135765181) is 4-[4-hydroxy-5-[(E)-[(5E)-5-indol-2-ylidenefuran-2-ylidene]methyl]-2-sulfanylidene-1,3-thiazol-3-yl]benzoic acid.
What is the SMILES notation for 4-[4-hydroxy-5-[(E)-[(5E)-5-indol-2-ylidenefuran-2-ylidene]methyl]-2-sulfanylidene-1,3-thiazol-3-yl]benzoic acid?
The canonical SMILES for 4-[4-hydroxy-5-[(E)-[(5E)-5-indol-2-ylidenefuran-2-ylidene]methyl]-2-sulfanylidene-1,3-thiazol-3-yl]benzoic acid is O=C(O)c1ccc(-n2c(O)c(/C=c3\cc/c(=C4/C=c5ccccc5=N4)o3)sc2=S)cc1.
What is the InChIKey of 4-[4-hydroxy-5-[(E)-[(5E)-5-indol-2-ylidenefuran-2-ylidene]methyl]-2-sulfanylidene-1,3-thiazol-3-yl]benzoic acid?
The InChIKey is FBMWBKDRPLYQJJ-IRYZSLSISA-N. The full InChI is InChI=1S/C23H14N2O4S2/c26-21-20(31-23(30)25(21)15-7-5-13(6-8-15)22(27)28)12-16-9-10-19(29-16)18-11-14-3-1-2-4-17(14)24-18/h1-12,26H,(H,27,28)/b16-12+,19-18+.
What are the key properties of 4-[4-hydroxy-5-[(E)-[(5E)-5-indol-2-ylidenefuran-2-ylidene]methyl]-2-sulfanylidene-1,3-thiazol-3-yl]benzoic acid?
4-[4-hydroxy-5-[(E)-[(5E)-5-indol-2-ylidenefuran-2-ylidene]methyl]-2-sulfanylidene-1,3-thiazol-3-yl]benzoic acid has a molecular weight of 446.51 g/mol, XLogP of 2.32, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-hydroxy-5-[(E)-[(5E)-5-indol-2-ylidenefuran-2-ylidene]methyl]-2-sulfanylidene-1,3-thiazol-3-yl]benzoic acid is sourced from PubChem (CID 135765181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).