3-[[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid

C20H19N3O3S — CID 7479510

IUPAC3-[[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESCN1C(=O)/C(=C/c2ccc(N(C)C)cc2)S/C1=N/c1cccc(C(=O)O)c1
InChIInChI=1S/C20H19N3O3S/c1-22(2)16-9-7-13(8-10-16)11-17-18(24)23(3)20(27-17)21-15-6-4-5-14(12-15)19(25)26/h4-12H,1-3H3,(H,25,26)/b17-11-,21-20+
InChIKeyKHLVLBMQIJPTHD-YBLIXAOFSA-N
MW381.46 g/mol
LogP3.68
Rot. Bonds4

About 3-[[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid

3-[[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 7479510) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is 3-[[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

Compound Name3-[[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
PubChem CID7479510
Molecular FormulaC20H19N3O3S
Molecular Weight381.46 g/mol
Exact Mass381.11
IUPAC Name3-[[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESCN1C(=O)/C(=C/c2ccc(N(C)C)cc2)S/C1=N/c1cccc(C(=O)O)c1
InChIInChI=1S/C20H19N3O3S/c1-22(2)16-9-7-13(8-10-16)11-17-18(24)23(3)20(27-17)21-15-6-4-5-14(12-15)19(25)26/h4-12H,1-3H3,(H,25,26)/b17-11-,21-20+
InChIKeyKHLVLBMQIJPTHD-YBLIXAOFSA-N
XLogP3.68
TPSA73.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 53.68
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

3-(2-(4-Oxo-2-(piperidin-1-yl)-4,5-dihydro-1,3-thiazol-5-yl)acetamido)benzoic acid
CID 2999097
3-[(3-Methyl-4-oxo-2-thiazolidinylidene)amino]benzoic acid
CID 1209199
3-[(3-Ethyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoic acid
CID 2052594
4-[(3-Ethyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoic acid
CID 2052597
3-(2,6-Dimethyl-4-oxo-5-phenylpyrimidin-1-yl)benzoic acid
CID 658372
3-[4-(5-Benzylidene-4-oxo-2-thioxo-thiazolidin-3-yl)-butyrylamino]-benzoic acid
CID 1205881
3-[4-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid
CID 1346721
3-({3-Ethyl-2-[(Z)-ethylimino]-4-oxo-[1,3]thiazinane-6-carbonyl}-amino)-benzoic acid
CID 649595
3-[3-[(5E)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
CID 1321268
3-{3-[5-(2-Methyl-3-phenyl-allylidene)-4-oxo-2-thioxo-thiazolidin-3-yl]-propionylamino}-benzoic acid
CID 1580366
3-{[(2E,5Z)-5-(4-hydroxybenzylidene)-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino}benzoic acid
CID 1854503
4-[(Z)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
CID 2254835

Frequently Asked Questions

What is the IUPAC name of 3-[[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The IUPAC name of 3-[[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 7479510) is 3-[[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.
What is the SMILES notation for 3-[[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The canonical SMILES for 3-[[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is CN1C(=O)/C(=C/c2ccc(N(C)C)cc2)S/C1=N/c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The InChIKey is KHLVLBMQIJPTHD-YBLIXAOFSA-N. The full InChI is InChI=1S/C20H19N3O3S/c1-22(2)16-9-7-13(8-10-16)11-17-18(24)23(3)20(27-17)21-15-6-4-5-14(12-15)19(25)26/h4-12H,1-3H3,(H,25,26)/b17-11-,21-20+.
What are the key properties of 3-[[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
3-[[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 381.46 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 7479510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).