3-[[(5Z)-3-cyclohexyl-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid

C24H24N2O4S — CID 18846596

IUPAC3-[[(5Z)-3-cyclohexyl-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESCOc1ccc(/C=C2\S/C(=N\c3cccc(C(=O)O)c3)N(C3CCCCC3)C2=O)cc1
InChIInChI=1S/C24H24N2O4S/c1-30-20-12-10-16(11-13-20)14-21-22(27)26(19-8-3-2-4-9-19)24(31-21)25-18-7-5-6-17(15-18)23(28)29/h5-7,10-15,19H,2-4,8-9H2,1H3,(H,28,29)/b21-14-,25-24-
InChIKeyZJXBPXHWRZWRCP-TUIQHYKLSA-N
MW436.53 g/mol
LogP5.33
Rot. Bonds5

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

3-[[(5Z)-3-cyclohexyl-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 18846596) has the molecular formula C24H24N2O4S and a molecular weight of 436.53 g/mol. Its IUPAC name is 3-[[(5Z)-3-cyclohexyl-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

Compound Name3-[[(5Z)-3-cyclohexyl-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
PubChem CID18846596
Molecular FormulaC24H24N2O4S
Molecular Weight436.53 g/mol
Exact Mass436.15
IUPAC Name3-[[(5Z)-3-cyclohexyl-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESCOc1ccc(/C=C2\S/C(=N\c3cccc(C(=O)O)c3)N(C3CCCCC3)C2=O)cc1
InChIInChI=1S/C24H24N2O4S/c1-30-20-12-10-16(11-13-20)14-21-22(27)26(19-8-3-2-4-9-19)24(31-21)25-18-7-5-6-17(15-18)23(28)29/h5-7,10-15,19H,2-4,8-9H2,1H3,(H,28,29)/b21-14-,25-24-
InChIKeyZJXBPXHWRZWRCP-TUIQHYKLSA-N
XLogP5.33
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.53
LogP ≤ 55.33
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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Frequently Asked Questions

What is the IUPAC name of 3-[[(5Z)-3-cyclohexyl-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The IUPAC name of 3-[[(5Z)-3-cyclohexyl-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 18846596) is 3-[[(5Z)-3-cyclohexyl-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.
What is the SMILES notation for 3-[[(5Z)-3-cyclohexyl-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The canonical SMILES for 3-[[(5Z)-3-cyclohexyl-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is COc1ccc(/C=C2\S/C(=N\c3cccc(C(=O)O)c3)N(C3CCCCC3)C2=O)cc1.
What is the InChIKey of 3-[[(5Z)-3-cyclohexyl-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The InChIKey is ZJXBPXHWRZWRCP-TUIQHYKLSA-N. The full InChI is InChI=1S/C24H24N2O4S/c1-30-20-12-10-16(11-13-20)14-21-22(27)26(19-8-3-2-4-9-19)24(31-21)25-18-7-5-6-17(15-18)23(28)29/h5-7,10-15,19H,2-4,8-9H2,1H3,(H,28,29)/b21-14-,25-24-.
What are the key properties of 3-[[(5Z)-3-cyclohexyl-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
3-[[(5Z)-3-cyclohexyl-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 436.53 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5Z)-3-cyclohexyl-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 18846596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).