4-[[3-(furan-2-ylmethyl)-4-oxo-5-phenacyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid

C23H18N2O5S — CID 18830429

IUPAC4-[[3-(furan-2-ylmethyl)-4-oxo-5-phenacyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESO=C(O)c1ccc(/N=C2\SC(CC(=O)c3ccccc3)C(=O)N2Cc2ccco2)cc1
InChIInChI=1S/C23H18N2O5S/c26-19(15-5-2-1-3-6-15)13-20-21(27)25(14-18-7-4-12-30-18)23(31-20)24-17-10-8-16(9-11-17)22(28)29/h1-12,20H,13-14H2,(H,28,29)/b24-23-
InChIKeyBEEUTRIOEAFHES-VHXPQNKSSA-N
MW434.47 g/mol
LogP4.38
Rot. Bonds7

About 4-[[3-(furan-2-ylmethyl)-4-oxo-5-phenacyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid

4-[[3-(furan-2-ylmethyl)-4-oxo-5-phenacyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 18830429) has the molecular formula C23H18N2O5S and a molecular weight of 434.47 g/mol. Its IUPAC name is 4-[[3-(furan-2-ylmethyl)-4-oxo-5-phenacyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

Compound Name4-[[3-(furan-2-ylmethyl)-4-oxo-5-phenacyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
PubChem CID18830429
Molecular FormulaC23H18N2O5S
Molecular Weight434.47 g/mol
Exact Mass434.09
IUPAC Name4-[[3-(furan-2-ylmethyl)-4-oxo-5-phenacyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESO=C(O)c1ccc(/N=C2\SC(CC(=O)c3ccccc3)C(=O)N2Cc2ccco2)cc1
InChIInChI=1S/C23H18N2O5S/c26-19(15-5-2-1-3-6-15)13-20-21(27)25(14-18-7-4-12-30-18)23(31-20)24-17-10-8-16(9-11-17)22(28)29/h1-12,20H,13-14H2,(H,28,29)/b24-23-
InChIKeyBEEUTRIOEAFHES-VHXPQNKSSA-N
XLogP4.38
TPSA100.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-[[3-(furan-2-ylmethyl)-4-oxo-5-phenacyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[3-(furan-2-ylmethyl)-5-[(2-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18830413
(2E,5S)-3-(furan-2-ylmethyl)-2-[(E)-(2-oxo-1,3-thiazolidin-4-ylidene)hydrazinylidene]-5-phenacyl-1,3-thiazolidin-4-one
CID 135884872
4-[[5-[2-(4-bromophenyl)-2-oxoethyl]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18824298
2-[(5R)-2-(4-chlorophenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]-N-naphthalen-2-ylacetamide
CID 2386340
N-(5-chloro-2-methoxyphenyl)-2-[3-(furan-2-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetamide
CID 42993693
(5R)-2-(4-fluorophenyl)imino-5-[2-(4-fluorophenyl)-2-oxoethyl]-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 8002799
4-[[5-benzyl-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18830390
(2Z)-3-(furan-2-ylmethyl)-5-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2-[(Z)-(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one
CID 135728961
4-[[2-[3-(2-hydroxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
CID 17389021
4-[[3-benzyl-5-[(4-butylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18830374
4-[[2-[3-(4-hydroxybutyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
CID 3581859
2-[(5S)-3-ethyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetate
CID 7176490

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(furan-2-ylmethyl)-4-oxo-5-phenacyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The IUPAC name of 4-[[3-(furan-2-ylmethyl)-4-oxo-5-phenacyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 18830429) is 4-[[3-(furan-2-ylmethyl)-4-oxo-5-phenacyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid.
What is the SMILES notation for 4-[[3-(furan-2-ylmethyl)-4-oxo-5-phenacyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The canonical SMILES for 4-[[3-(furan-2-ylmethyl)-4-oxo-5-phenacyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid is O=C(O)c1ccc(/N=C2\SC(CC(=O)c3ccccc3)C(=O)N2Cc2ccco2)cc1.
What is the InChIKey of 4-[[3-(furan-2-ylmethyl)-4-oxo-5-phenacyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The InChIKey is BEEUTRIOEAFHES-VHXPQNKSSA-N. The full InChI is InChI=1S/C23H18N2O5S/c26-19(15-5-2-1-3-6-15)13-20-21(27)25(14-18-7-4-12-30-18)23(31-20)24-17-10-8-16(9-11-17)22(28)29/h1-12,20H,13-14H2,(H,28,29)/b24-23-.
What are the key properties of 4-[[3-(furan-2-ylmethyl)-4-oxo-5-phenacyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
4-[[3-(furan-2-ylmethyl)-4-oxo-5-phenacyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 434.47 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(furan-2-ylmethyl)-4-oxo-5-phenacyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 18830429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).