2-[5-[(E)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid

C27H18N2O4S — CID 2257597

IUPAC2-[5-[(E)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid
SMILESO=C(O)c1ccccc1-c1ccc(/C=C2/S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)o1
InChIInChI=1S/C27H18N2O4S/c30-25-24(17-20-15-16-23(33-20)21-13-7-8-14-22(21)26(31)32)34-27(28-18-9-3-1-4-10-18)29(25)19-11-5-2-6-12-19/h1-17H,(H,31,32)/b24-17+,28-27-
InChIKeyBCLVEGYJPRNPAM-BDOZFWBASA-N
MW466.52 g/mol
LogP6.45
Rot. Bonds5

About 2-[5-[(E)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid

2-[5-[(E)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid (PubChem CID 2257597) has the molecular formula C27H18N2O4S and a molecular weight of 466.52 g/mol. Its IUPAC name is 2-[5-[(E)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name2-[5-[(E)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid
PubChem CID2257597
Molecular FormulaC27H18N2O4S
Molecular Weight466.52 g/mol
Exact Mass466.10
IUPAC Name2-[5-[(E)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid
SMILESO=C(O)c1ccccc1-c1ccc(/C=C2/S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)o1
InChIInChI=1S/C27H18N2O4S/c30-25-24(17-20-15-16-23(33-20)21-13-7-8-14-22(21)26(31)32)34-27(28-18-9-3-1-4-10-18)29(25)19-11-5-2-6-12-19/h1-17H,(H,31,32)/b24-17+,28-27-
InChIKeyBCLVEGYJPRNPAM-BDOZFWBASA-N
XLogP6.45
TPSA83.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.52
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_C(13)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-[(5-bromofuran-2-yl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
CID 1240976
2-[5-[(E)-[4-oxo-2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 126171537
2-[5-[(E)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 50872749
4-[5-[(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzenesulfonamide
CID 3444492
3-[5-[(Z)-[3-(4-fluorophenyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 127029196
5-[(5-nitrofuran-2-yl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
CID 1211318
(5E)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
CID 56691613
2-[5-[(Z)-[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 126206975
(5Z)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-3-(4-fluorophenyl)-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 132603072
(5Z)-5-[(2,5-dimethylfuran-3-yl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
CID 21374273
(5Z)-5-[(2,3,4,5,6-pentafluorophenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
CID 56694403
(5Z)-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-3-(4-methylphenyl)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 6521605

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(E)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid?
The IUPAC name of 2-[5-[(E)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid (CID 2257597) is 2-[5-[(E)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 2-[5-[(E)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 2-[5-[(E)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid is O=C(O)c1ccccc1-c1ccc(/C=C2/S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)o1.
What is the InChIKey of 2-[5-[(E)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid?
The InChIKey is BCLVEGYJPRNPAM-BDOZFWBASA-N. The full InChI is InChI=1S/C27H18N2O4S/c30-25-24(17-20-15-16-23(33-20)21-13-7-8-14-22(21)26(31)32)34-27(28-18-9-3-1-4-10-18)29(25)19-11-5-2-6-12-19/h1-17H,(H,31,32)/b24-17+,28-27-.
What are the key properties of 2-[5-[(E)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid?
2-[5-[(E)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid has a molecular weight of 466.52 g/mol, XLogP of 6.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(E)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 2257597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).