4-[[5-[3-[4-(dimethylamino)phenyl]prop-2-enylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]methyl]benzoic acid

C28H25N3O3S — CID 3948441

IUPAC4-[[5-[3-[4-(dimethylamino)phenyl]prop-2-enylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]methyl]benzoic acid
SMILESCN(C)c1ccc(C=CC=C2S/C(=N\c3ccccc3)N(Cc3ccc(C(=O)O)cc3)C2=O)cc1
InChIInChI=1S/C28H25N3O3S/c1-30(2)24-17-13-20(14-18-24)7-6-10-25-26(32)31(19-21-11-15-22(16-12-21)27(33)34)28(35-25)29-23-8-4-3-5-9-23/h3-18H,19H2,1-2H3,(H,33,34)/b7-6?,25-10?,29-28-
InChIKeyCDSVYHLVHOHWFP-IYKJJTCJSA-N
MW483.59 g/mol
LogP5.81
Rot. Bonds7

About 4-[[5-[3-[4-(dimethylamino)phenyl]prop-2-enylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]methyl]benzoic acid

4-[[5-[3-[4-(dimethylamino)phenyl]prop-2-enylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]methyl]benzoic acid (PubChem CID 3948441) has the molecular formula C28H25N3O3S and a molecular weight of 483.59 g/mol. Its IUPAC name is 4-[[5-[3-[4-(dimethylamino)phenyl]prop-2-enylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[5-[3-[4-(dimethylamino)phenyl]prop-2-enylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]methyl]benzoic acid
PubChem CID3948441
Molecular FormulaC28H25N3O3S
Molecular Weight483.59 g/mol
Exact Mass483.16
IUPAC Name4-[[5-[3-[4-(dimethylamino)phenyl]prop-2-enylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]methyl]benzoic acid
SMILESCN(C)c1ccc(C=CC=C2S/C(=N\c3ccccc3)N(Cc3ccc(C(=O)O)cc3)C2=O)cc1
InChIInChI=1S/C28H25N3O3S/c1-30(2)24-17-13-20(14-18-24)7-6-10-25-26(32)31(19-21-11-15-22(16-12-21)27(33)34)28(35-25)29-23-8-4-3-5-9-23/h3-18H,19H2,1-2H3,(H,33,34)/b7-6?,25-10?,29-28-
InChIKeyCDSVYHLVHOHWFP-IYKJJTCJSA-N
XLogP5.81
TPSA73.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.59
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(3-benzyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
CID 5018189
(5Z)-2-phenylimino-5-[(E)-3-phenylprop-2-enylidene]-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one
CID 1231522
(5Z)-3-(diethylaminomethyl)-2-phenylimino-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-4-one
CID 6366658
(5E)-3-(diethylaminomethyl)-2-phenylimino-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-4-one
CID 20836362
(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one
CID 6367517
3-[2-[(Z)-[3-[(4-carboxyphenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
CID 98634099
4-[[(5Z)-5-(naphthalen-2-ylmethylidene)-4-oxo-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-3-yl]methyl]benzoic acid
CID 57408660
(5Z)-3-(1H-benzimidazol-2-ylmethyl)-2-phenylimino-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-4-one
CID 54612721
4-[[(5E)-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]methyl]benzoic acid
CID 50857955
4-[[5-[[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]methyl]benzoic acid
CID 4240642
4-[[5-[(4-chlorophenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 3805318
(5Z)-2-(4-hydroxyphenyl)imino-5-[(E)-3-phenylprop-2-enylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 6392227

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[3-[4-(dimethylamino)phenyl]prop-2-enylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]methyl]benzoic acid?
The IUPAC name of 4-[[5-[3-[4-(dimethylamino)phenyl]prop-2-enylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]methyl]benzoic acid (CID 3948441) is 4-[[5-[3-[4-(dimethylamino)phenyl]prop-2-enylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[5-[3-[4-(dimethylamino)phenyl]prop-2-enylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[5-[3-[4-(dimethylamino)phenyl]prop-2-enylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]methyl]benzoic acid is CN(C)c1ccc(C=CC=C2S/C(=N\c3ccccc3)N(Cc3ccc(C(=O)O)cc3)C2=O)cc1.
What is the InChIKey of 4-[[5-[3-[4-(dimethylamino)phenyl]prop-2-enylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]methyl]benzoic acid?
The InChIKey is CDSVYHLVHOHWFP-IYKJJTCJSA-N. The full InChI is InChI=1S/C28H25N3O3S/c1-30(2)24-17-13-20(14-18-24)7-6-10-25-26(32)31(19-21-11-15-22(16-12-21)27(33)34)28(35-25)29-23-8-4-3-5-9-23/h3-18H,19H2,1-2H3,(H,33,34)/b7-6?,25-10?,29-28-.
What are the key properties of 4-[[5-[3-[4-(dimethylamino)phenyl]prop-2-enylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]methyl]benzoic acid?
4-[[5-[3-[4-(dimethylamino)phenyl]prop-2-enylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]methyl]benzoic acid has a molecular weight of 483.59 g/mol, XLogP of 5.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[3-[4-(dimethylamino)phenyl]prop-2-enylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 3948441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).