4-[[3-benzyl-5-[(4-butylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid

C28H28N2O3S — CID 18830374

IUPAC4-[[3-benzyl-5-[(4-butylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESCCCCc1ccc(CC2S/C(=N\c3ccc(C(=O)O)cc3)N(Cc3ccccc3)C2=O)cc1
InChIInChI=1S/C28H28N2O3S/c1-2-3-7-20-10-12-21(13-11-20)18-25-26(31)30(19-22-8-5-4-6-9-22)28(34-25)29-24-16-14-23(15-17-24)27(32)33/h4-6,8-17,25H,2-3,7,18-19H2,1H3,(H,32,33)/b29-28-
InChIKeyOSYIUJJPBBNCOK-ZIADKAODSA-N
MW472.61 g/mol
LogP6.10
Rot. Bonds9

About 4-[[3-benzyl-5-[(4-butylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid

4-[[3-benzyl-5-[(4-butylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 18830374) has the molecular formula C28H28N2O3S and a molecular weight of 472.61 g/mol. Its IUPAC name is 4-[[3-benzyl-5-[(4-butylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

Compound Name4-[[3-benzyl-5-[(4-butylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
PubChem CID18830374
Molecular FormulaC28H28N2O3S
Molecular Weight472.61 g/mol
Exact Mass472.18
IUPAC Name4-[[3-benzyl-5-[(4-butylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESCCCCc1ccc(CC2S/C(=N\c3ccc(C(=O)O)cc3)N(Cc3ccccc3)C2=O)cc1
InChIInChI=1S/C28H28N2O3S/c1-2-3-7-20-10-12-21(13-11-20)18-25-26(31)30(19-22-8-5-4-6-9-22)28(34-25)29-24-16-14-23(15-17-24)27(32)33/h4-6,8-17,25H,2-3,7,18-19H2,1H3,(H,32,33)/b29-28-
InChIKeyOSYIUJJPBBNCOK-ZIADKAODSA-N
XLogP6.10
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.61
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[[3-benzyl-5-[(4-butylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid with MolForge

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Related Compounds

4-[[5-benzyl-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18830390
4-[[5-[(2-methylphenyl)methyl]-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18830391
4-[[(5S)-5-[(4-ethoxyphenyl)methyl]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 1354899
4-[[5-[(4-ethoxyphenyl)methyl]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 2875654
4-[[3-(furan-2-ylmethyl)-5-[(2-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18830413
4-[[2-[2-(4-methoxyphenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
CID 4024054
ethyl 4-[[(5R)-5-(2-anilino-2-oxoethyl)-3-benzyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 41242631
4-[[2-[(5R)-4-oxo-3-(2-phenylethyl)-2-phenylimino-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
CID 29011034
N-ethyl-2-[(5R)-4-oxo-2-phenylimino-3-(3-phenylpropyl)-1,3-thiazolidin-5-yl]acetamide
CID 7318828
2-[3-benzyl-4-oxo-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-5-yl]-N-(2-phenylethyl)acetamide
CID 5108578
N-(4-butylphenyl)-2-[2-(3,4-dimethylphenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 3272291
2-[(5S)-3-[(4-methoxyphenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetic acid
CID 28776742

Frequently Asked Questions

What is the IUPAC name of 4-[[3-benzyl-5-[(4-butylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The IUPAC name of 4-[[3-benzyl-5-[(4-butylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 18830374) is 4-[[3-benzyl-5-[(4-butylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.
What is the SMILES notation for 4-[[3-benzyl-5-[(4-butylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The canonical SMILES for 4-[[3-benzyl-5-[(4-butylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is CCCCc1ccc(CC2S/C(=N\c3ccc(C(=O)O)cc3)N(Cc3ccccc3)C2=O)cc1.
What is the InChIKey of 4-[[3-benzyl-5-[(4-butylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The InChIKey is OSYIUJJPBBNCOK-ZIADKAODSA-N. The full InChI is InChI=1S/C28H28N2O3S/c1-2-3-7-20-10-12-21(13-11-20)18-25-26(31)30(19-22-8-5-4-6-9-22)28(34-25)29-24-16-14-23(15-17-24)27(32)33/h4-6,8-17,25H,2-3,7,18-19H2,1H3,(H,32,33)/b29-28-.
What are the key properties of 4-[[3-benzyl-5-[(4-butylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
4-[[3-benzyl-5-[(4-butylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 472.61 g/mol, XLogP of 6.10, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-benzyl-5-[(4-butylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 18830374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).