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

C26H23N3O6S — CID 18846659

IUPAC3-[[(5Z)-5-[1-(carboxymethyl)-2-oxoindol-3-ylidene]-3-cyclohexyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESO=C(O)CN1C(=O)/C(=C2\S/C(=N\c3cccc(C(=O)O)c3)N(C3CCCCC3)C2=O)c2ccccc21
InChIInChI=1S/C26H23N3O6S/c30-20(31)14-28-19-12-5-4-11-18(19)21(23(28)32)22-24(33)29(17-9-2-1-3-10-17)26(36-22)27-16-8-6-7-15(13-16)25(34)35/h4-8,11-13,17H,1-3,9-10,14H2,(H,30,31)(H,34,35)/b22-21-,27-26-
InChIKeyARDOFMCWLKRZSO-NZOOFWCASA-N
MW505.55 g/mol
LogP4.12
Rot. Bonds5

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

3-[[(5Z)-5-[1-(carboxymethyl)-2-oxoindol-3-ylidene]-3-cyclohexyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 18846659) has the molecular formula C26H23N3O6S and a molecular weight of 505.55 g/mol. Its IUPAC name is 3-[[(5Z)-5-[1-(carboxymethyl)-2-oxoindol-3-ylidene]-3-cyclohexyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

Compound Name3-[[(5Z)-5-[1-(carboxymethyl)-2-oxoindol-3-ylidene]-3-cyclohexyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
PubChem CID18846659
Molecular FormulaC26H23N3O6S
Molecular Weight505.55 g/mol
Exact Mass505.13
IUPAC Name3-[[(5Z)-5-[1-(carboxymethyl)-2-oxoindol-3-ylidene]-3-cyclohexyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESO=C(O)CN1C(=O)/C(=C2\S/C(=N\c3cccc(C(=O)O)c3)N(C3CCCCC3)C2=O)c2ccccc21
InChIInChI=1S/C26H23N3O6S/c30-20(31)14-28-19-12-5-4-11-18(19)21(23(28)32)22-24(33)29(17-9-2-1-3-10-17)26(36-22)27-16-8-6-7-15(13-16)25(34)35/h4-8,11-13,17H,1-3,9-10,14H2,(H,30,31)(H,34,35)/b22-21-,27-26-
InChIKeyARDOFMCWLKRZSO-NZOOFWCASA-N
XLogP4.12
TPSA127.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.55
LogP ≤ 54.12
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 3-[[(5Z)-5-[1-(carboxymethyl)-2-oxoindol-3-ylidene]-3-cyclohexyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The IUPAC name of 3-[[(5Z)-5-[1-(carboxymethyl)-2-oxoindol-3-ylidene]-3-cyclohexyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 18846659) is 3-[[(5Z)-5-[1-(carboxymethyl)-2-oxoindol-3-ylidene]-3-cyclohexyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.
What is the SMILES notation for 3-[[(5Z)-5-[1-(carboxymethyl)-2-oxoindol-3-ylidene]-3-cyclohexyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The canonical SMILES for 3-[[(5Z)-5-[1-(carboxymethyl)-2-oxoindol-3-ylidene]-3-cyclohexyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is O=C(O)CN1C(=O)/C(=C2\S/C(=N\c3cccc(C(=O)O)c3)N(C3CCCCC3)C2=O)c2ccccc21.
What is the InChIKey of 3-[[(5Z)-5-[1-(carboxymethyl)-2-oxoindol-3-ylidene]-3-cyclohexyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The InChIKey is ARDOFMCWLKRZSO-NZOOFWCASA-N. The full InChI is InChI=1S/C26H23N3O6S/c30-20(31)14-28-19-12-5-4-11-18(19)21(23(28)32)22-24(33)29(17-9-2-1-3-10-17)26(36-22)27-16-8-6-7-15(13-16)25(34)35/h4-8,11-13,17H,1-3,9-10,14H2,(H,30,31)(H,34,35)/b22-21-,27-26-.
What are the key properties of 3-[[(5Z)-5-[1-(carboxymethyl)-2-oxoindol-3-ylidene]-3-cyclohexyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
3-[[(5Z)-5-[1-(carboxymethyl)-2-oxoindol-3-ylidene]-3-cyclohexyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 505.55 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5Z)-5-[1-(carboxymethyl)-2-oxoindol-3-ylidene]-3-cyclohexyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 18846659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).