3-[[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid

C20H16N2O3S — CID 135948626

IUPAC3-[[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESCC(/C=C1\S/C(=N/c2cccc(C(=O)O)c2)NC1=O)=C\c1ccccc1
InChIInChI=1S/C20H16N2O3S/c1-13(10-14-6-3-2-4-7-14)11-17-18(23)22-20(26-17)21-16-9-5-8-15(12-16)19(24)25/h2-12H,1H3,(H,24,25)(H,21,22,23)/b13-10+,17-11-
InChIKeyPGSDXTFLGDXJKA-NEOBQEPSSA-N
MW364.43 g/mol
LogP4.22
Rot. Bonds4

About 3-[[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid

3-[[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 135948626) has the molecular formula C20H16N2O3S and a molecular weight of 364.43 g/mol. Its IUPAC name is 3-[[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

Compound Name3-[[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
PubChem CID135948626
Molecular FormulaC20H16N2O3S
Molecular Weight364.43 g/mol
Exact Mass364.09
IUPAC Name3-[[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESCC(/C=C1\S/C(=N/c2cccc(C(=O)O)c2)NC1=O)=C\c1ccccc1
InChIInChI=1S/C20H16N2O3S/c1-13(10-14-6-3-2-4-7-14)11-17-18(23)22-20(26-17)21-16-9-5-8-15(12-16)19(24)25/h2-12H,1H3,(H,24,25)(H,21,22,23)/b13-10+,17-11-
InChIKeyPGSDXTFLGDXJKA-NEOBQEPSSA-N
XLogP4.22
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(2,6-dimethylphenyl)imino-5-(2-methyl-3-phenylprop-2-enylidene)-1,3-thiazolidin-4-one
CID 136577102
N-[4-[[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetamide
CID 135483244
(5Z)-2-(2-methylphenyl)imino-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-1,3-thiazolidin-4-one
CID 135518502
3-[[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135935100
3-[[5-[(2-butoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135545097
2-[4-(diethylamino)phenyl]imino-5-(2-methyl-3-phenylprop-2-enylidene)-1,3-thiazolidin-4-one
CID 135523342
2-[[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 135765922
(5E)-2-(2,3-dichlorophenyl)imino-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-1,3-thiazolidin-4-one
CID 135539299
(5Z)-2-(2,4-dimethylphenyl)imino-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-1,3-thiazolidin-4-one
CID 135500988
3-[[(5Z)-5-[(3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135948623
3-[[(5E)-5-[(2,3-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 171989400
3-[[(5Z)-5-[[4-(carboxymethoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135948629

Frequently Asked Questions

What is the IUPAC name of 3-[[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The IUPAC name of 3-[[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 135948626) is 3-[[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.
What is the SMILES notation for 3-[[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The canonical SMILES for 3-[[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is CC(/C=C1\S/C(=N/c2cccc(C(=O)O)c2)NC1=O)=C\c1ccccc1.
What is the InChIKey of 3-[[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The InChIKey is PGSDXTFLGDXJKA-NEOBQEPSSA-N. The full InChI is InChI=1S/C20H16N2O3S/c1-13(10-14-6-3-2-4-7-14)11-17-18(23)22-20(26-17)21-16-9-5-8-15(12-16)19(24)25/h2-12H,1H3,(H,24,25)(H,21,22,23)/b13-10+,17-11-.
What are the key properties of 3-[[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
3-[[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 364.43 g/mol, XLogP of 4.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 135948626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).