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

C23H20N2O4S — CID 18830413

IUPAC4-[[3-(furan-2-ylmethyl)-5-[(2-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESCc1ccccc1CC1S/C(=N\c2ccc(C(=O)O)cc2)N(Cc2ccco2)C1=O
InChIInChI=1S/C23H20N2O4S/c1-15-5-2-3-6-17(15)13-20-21(26)25(14-19-7-4-12-29-19)23(30-20)24-18-10-8-16(9-11-18)22(27)28/h2-12,20H,13-14H2,1H3,(H,27,28)/b24-23-
InChIKeyHTAABPRLEHPTKE-VHXPQNKSSA-N
MW420.49 g/mol
LogP4.66
Rot. Bonds6

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

4-[[3-(furan-2-ylmethyl)-5-[(2-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 18830413) has the molecular formula C23H20N2O4S and a molecular weight of 420.49 g/mol. Its IUPAC name is 4-[[3-(furan-2-ylmethyl)-5-[(2-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

Compound Name4-[[3-(furan-2-ylmethyl)-5-[(2-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
PubChem CID18830413
Molecular FormulaC23H20N2O4S
Molecular Weight420.49 g/mol
Exact Mass420.11
IUPAC Name4-[[3-(furan-2-ylmethyl)-5-[(2-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESCc1ccccc1CC1S/C(=N\c2ccc(C(=O)O)cc2)N(Cc2ccco2)C1=O
InChIInChI=1S/C23H20N2O4S/c1-15-5-2-3-6-17(15)13-20-21(26)25(14-19-7-4-12-29-19)23(30-20)24-18-10-8-16(9-11-18)22(27)28/h2-12,20H,13-14H2,1H3,(H,27,28)/b24-23-
InChIKeyHTAABPRLEHPTKE-VHXPQNKSSA-N
XLogP4.66
TPSA83.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[3-(furan-2-ylmethyl)-4-oxo-5-phenacyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18830429
4-[[5-[(2-methylphenyl)methyl]-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18830391
4-[[3-benzyl-5-[(4-butylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18830374
4-[[5-benzyl-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18830390
5-[(2-methylphenyl)methyl]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
CID 4545472
N-(5-chloro-2-methoxyphenyl)-2-[3-(furan-2-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetamide
CID 42993693
2-[(5R)-2-(4-chlorophenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]-N-naphthalen-2-ylacetamide
CID 2386340
1-(furan-2-ylmethyl)-4-[(2-methylphenyl)methyl]piperazine;oxalic acid
CID 126476688
benzyl N-[(2S)-1-[4-[2-(4-butan-2-ylphenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate
CID 58806460
4-[[2-[2-(4-methoxyphenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
CID 4024054
2-(furan-2-ylmethylidenehydrazinylidene)-3-[(2-methylphenyl)methyl]-5-propyl-1,3-thiazolidin-4-one
CID 3773115
4-[[2-[3-(2-hydroxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
CID 17389021

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(furan-2-ylmethyl)-5-[(2-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The IUPAC name of 4-[[3-(furan-2-ylmethyl)-5-[(2-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 18830413) is 4-[[3-(furan-2-ylmethyl)-5-[(2-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.
What is the SMILES notation for 4-[[3-(furan-2-ylmethyl)-5-[(2-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The canonical SMILES for 4-[[3-(furan-2-ylmethyl)-5-[(2-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is Cc1ccccc1CC1S/C(=N\c2ccc(C(=O)O)cc2)N(Cc2ccco2)C1=O.
What is the InChIKey of 4-[[3-(furan-2-ylmethyl)-5-[(2-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The InChIKey is HTAABPRLEHPTKE-VHXPQNKSSA-N. The full InChI is InChI=1S/C23H20N2O4S/c1-15-5-2-3-6-17(15)13-20-21(26)25(14-19-7-4-12-29-19)23(30-20)24-18-10-8-16(9-11-18)22(27)28/h2-12,20H,13-14H2,1H3,(H,27,28)/b24-23-.
What are the key properties of 4-[[3-(furan-2-ylmethyl)-5-[(2-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
4-[[3-(furan-2-ylmethyl)-5-[(2-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 420.49 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(furan-2-ylmethyl)-5-[(2-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 18830413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).