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

C25H24N2O5S — CID 18846639

IUPAC3-[[(5Z)-3-cyclohexyl-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESCOC(=O)c1ccc(/C=C2\S/C(=N\c3cccc(C(=O)O)c3)N(C3CCCCC3)C2=O)cc1
InChIInChI=1S/C25H24N2O5S/c1-32-24(31)17-12-10-16(11-13-17)14-21-22(28)27(20-8-3-2-4-9-20)25(33-21)26-19-7-5-6-18(15-19)23(29)30/h5-7,10-15,20H,2-4,8-9H2,1H3,(H,29,30)/b21-14-,26-25-
InChIKeyJQJVQQYDGVWBJV-ARDTVSTASA-N
MW464.54 g/mol
LogP5.11
Rot. Bonds5

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

3-[[(5Z)-3-cyclohexyl-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 18846639) has the molecular formula C25H24N2O5S and a molecular weight of 464.54 g/mol. Its IUPAC name is 3-[[(5Z)-3-cyclohexyl-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

Compound Name3-[[(5Z)-3-cyclohexyl-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
PubChem CID18846639
Molecular FormulaC25H24N2O5S
Molecular Weight464.54 g/mol
Exact Mass464.14
IUPAC Name3-[[(5Z)-3-cyclohexyl-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESCOC(=O)c1ccc(/C=C2\S/C(=N\c3cccc(C(=O)O)c3)N(C3CCCCC3)C2=O)cc1
InChIInChI=1S/C25H24N2O5S/c1-32-24(31)17-12-10-16(11-13-17)14-21-22(28)27(20-8-3-2-4-9-20)25(33-21)26-19-7-5-6-18(15-19)23(29)30/h5-7,10-15,20H,2-4,8-9H2,1H3,(H,29,30)/b21-14-,26-25-
InChIKeyJQJVQQYDGVWBJV-ARDTVSTASA-N
XLogP5.11
TPSA96.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.54
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-3-cyclohexyl-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18846596
2-[4-[(E)-[3-cyclohexyl-2-(4-methoxycarbonylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 6372550
methyl 4-[(Z)-[(2E)-3-cyclohexyl-2-[(6-methyl-2-pyridinyl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 18843106
3-[[(5E)-3-cyclohexyl-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18846631
4-[[4-[(Z)-(3-cyclohexyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 21212556
methyl 4-[(E)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate
CID 18774071
(5Z)-3-cyclohexyl-5-[(3,4-dimethoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 96883789
3-[[(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-cyclohexyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18846621
(5Z)-3-cyclohexyl-5-[[4-(dimethylamino)phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 6253250
(5E)-3-cyclohexyl-5-[[4-(dimethylamino)phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 5290095
3-[[(5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-3-cyclohexyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18846617
2-[4-[(Z)-(3-cyclohexyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetic acid
CID 2720922

Frequently Asked Questions

What is the IUPAC name of 3-[[(5Z)-3-cyclohexyl-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The IUPAC name of 3-[[(5Z)-3-cyclohexyl-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 18846639) is 3-[[(5Z)-3-cyclohexyl-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.
What is the SMILES notation for 3-[[(5Z)-3-cyclohexyl-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The canonical SMILES for 3-[[(5Z)-3-cyclohexyl-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is COC(=O)c1ccc(/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-methoxycarbonylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The InChIKey is JQJVQQYDGVWBJV-ARDTVSTASA-N. The full InChI is InChI=1S/C25H24N2O5S/c1-32-24(31)17-12-10-16(11-13-17)14-21-22(28)27(20-8-3-2-4-9-20)25(33-21)26-19-7-5-6-18(15-19)23(29)30/h5-7,10-15,20H,2-4,8-9H2,1H3,(H,29,30)/b21-14-,26-25-.
What are the key properties of 3-[[(5Z)-3-cyclohexyl-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
3-[[(5Z)-3-cyclohexyl-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 464.54 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5Z)-3-cyclohexyl-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 18846639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).