3-[[(5Z)-4-oxo-3-phenyl-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoic acid

C22H15N3O3S — CID 18846573

IUPAC3-[[(5Z)-4-oxo-3-phenyl-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESO=C(O)c1cccc(/N=C2\S/C(=C\c3ccncc3)C(=O)N2c2ccccc2)c1
InChIInChI=1S/C22H15N3O3S/c26-20-19(13-15-9-11-23-12-10-15)29-22(25(20)18-7-2-1-3-8-18)24-17-6-4-5-16(14-17)21(27)28/h1-14H,(H,27,28)/b19-13-,24-22-
InChIKeyBODTUGKJWSDXLI-ZZSQQICMSA-N
MW401.45 g/mol
LogP4.59
Rot. Bonds4

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

3-[[(5Z)-4-oxo-3-phenyl-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 18846573) has the molecular formula C22H15N3O3S and a molecular weight of 401.45 g/mol. Its IUPAC name is 3-[[(5Z)-4-oxo-3-phenyl-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

Compound Name3-[[(5Z)-4-oxo-3-phenyl-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoic acid
PubChem CID18846573
Molecular FormulaC22H15N3O3S
Molecular Weight401.45 g/mol
Exact Mass401.08
IUPAC Name3-[[(5Z)-4-oxo-3-phenyl-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESO=C(O)c1cccc(/N=C2\S/C(=C\c3ccncc3)C(=O)N2c2ccccc2)c1
InChIInChI=1S/C22H15N3O3S/c26-20-19(13-15-9-11-23-12-10-15)29-22(25(20)18-7-2-1-3-8-18)24-17-6-4-5-16(14-17)21(27)28/h1-14H,(H,27,28)/b19-13-,24-22-
InChIKeyBODTUGKJWSDXLI-ZZSQQICMSA-N
XLogP4.59
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-[[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18846546
3-[2-[(Z)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoic acid
CID 126097243
(2E,5Z)-3-phenyl-2-pyridin-2-ylimino-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-4-one
CID 18842113
(5Z)-5-[[4-(hydroxymethyl)phenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
CID 118542137
3-[[(5Z)-3-ethyl-4-oxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18846366
3-[[(5E)-5-[(4-ethoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 124654086
(5Z)-5-benzylidene-3-(4-hydroxyphenyl)-2-(4-hydroxyphenyl)imino-1,3-thiazolidin-4-one
CID 1382344
3-[[(5Z)-4-oxo-5-[(4-prop-2-enoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18846449
3-[[(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 21228244
(5Z)-5-[(2,5-dimethylfuran-3-yl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
CID 21374273
(5E)-5-[[4-(furan-2-yl)phenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
CID 44515522
3-[[(5Z)-5-[1-(4-hydroxyphenyl)ethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18846579

Frequently Asked Questions

What is the IUPAC name of 3-[[(5Z)-4-oxo-3-phenyl-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The IUPAC name of 3-[[(5Z)-4-oxo-3-phenyl-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 18846573) is 3-[[(5Z)-4-oxo-3-phenyl-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoic acid.
What is the SMILES notation for 3-[[(5Z)-4-oxo-3-phenyl-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The canonical SMILES for 3-[[(5Z)-4-oxo-3-phenyl-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoic acid is O=C(O)c1cccc(/N=C2\S/C(=C\c3ccncc3)C(=O)N2c2ccccc2)c1.
What is the InChIKey of 3-[[(5Z)-4-oxo-3-phenyl-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The InChIKey is BODTUGKJWSDXLI-ZZSQQICMSA-N. The full InChI is InChI=1S/C22H15N3O3S/c26-20-19(13-15-9-11-23-12-10-15)29-22(25(20)18-7-2-1-3-8-18)24-17-6-4-5-16(14-17)21(27)28/h1-14H,(H,27,28)/b19-13-,24-22-.
What are the key properties of 3-[[(5Z)-4-oxo-3-phenyl-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
3-[[(5Z)-4-oxo-3-phenyl-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 401.45 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5Z)-4-oxo-3-phenyl-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 18846573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).