(5Z)-5-[[1-(4-hydroxyphenyl)pyrrol-2-yl]methylidene]-3-methyl-2-(4-piperidin-1-ylphenyl)imino-1,3-thiazolidin-4-one

C26H26N4O2S — CID 126028016

About (5Z)-5-[[1-(4-hydroxyphenyl)pyrrol-2-yl]methylidene]-3-methyl-2-(4-piperidin-1-ylphenyl)imino-1,3-thiazolidin-4-one

(5Z)-5-[[1-(4-hydroxyphenyl)pyrrol-2-yl]methylidene]-3-methyl-2-(4-piperidin-1-ylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 126028016) has the molecular formula C26H26N4O2S and a molecular weight of 458.59 g/mol. Its IUPAC name is (5Z)-5-[[1-(4-hydroxyphenyl)pyrrol-2-yl]methylidene]-3-methyl-2-(4-piperidin-1-ylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[1-(4-hydroxyphenyl)pyrrol-2-yl]methylidene]-3-methyl-2-(4-piperidin-1-ylphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 126028016
• Molecular Formula: C26H26N4O2S
• Molecular Weight: 458.59 g/mol
• Exact Mass: 458.18
• IUPAC Name: (5Z)-5-[[1-(4-hydroxyphenyl)pyrrol-2-yl]methylidene]-3-methyl-2-(4-piperidin-1-ylphenyl)imino-1,3-thiazolidin-4-one
• SMILES: CN1C(=O)/C(=C/c2cccn2-c2ccc(O)cc2)S/C1=N/c1ccc(N2CCCCC2)cc1
• InChI: InChI=1S/C26H26N4O2S/c1-28-25(32)24(18-22-6-5-17-30(22)21-11-13-23(31)14-12-21)33-26(28)27-19-7-9-20(10-8-19)29-15-3-2-4-16-29/h5-14,17-18,31H,2-4,15-16H2,1H3/b24-18-,27-26+
• InChIKey: HHJFSSGDAJOMFC-BDMFQALQSA-N
• XLogP: 5.41
• TPSA: 61.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.59
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[1-(4-hydroxyphenyl)pyrrol-2-yl]methylidene]-3-methyl-2-(4-piperidin-1-ylphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[1-(4-hydroxyphenyl)pyrrol-2-yl]methylidene]-3-methyl-2-(4-piperidin-1-ylphenyl)imino-1,3-thiazolidin-4-one (CID 126028016) is (5Z)-5-[[1-(4-hydroxyphenyl)pyrrol-2-yl]methylidene]-3-methyl-2-(4-piperidin-1-ylphenyl)imino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[[1-(4-hydroxyphenyl)pyrrol-2-yl]methylidene]-3-methyl-2-(4-piperidin-1-ylphenyl)imino-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[[1-(4-hydroxyphenyl)pyrrol-2-yl]methylidene]-3-methyl-2-(4-piperidin-1-ylphenyl)imino-1,3-thiazolidin-4-one is CN1C(=O)/C(=C/c2cccn2-c2ccc(O)cc2)S/C1=N/c1ccc(N2CCCCC2)cc1.

What is the InChIKey of (5Z)-5-[[1-(4-hydroxyphenyl)pyrrol-2-yl]methylidene]-3-methyl-2-(4-piperidin-1-ylphenyl)imino-1,3-thiazolidin-4-one?

The InChIKey is HHJFSSGDAJOMFC-BDMFQALQSA-N. The full InChI is InChI=1S/C26H26N4O2S/c1-28-25(32)24(18-22-6-5-17-30(22)21-11-13-23(31)14-12-21)33-26(28)27-19-7-9-20(10-8-19)29-15-3-2-4-16-29/h5-14,17-18,31H,2-4,15-16H2,1H3/b24-18-,27-26+.

What are the key properties of (5Z)-5-[[1-(4-hydroxyphenyl)pyrrol-2-yl]methylidene]-3-methyl-2-(4-piperidin-1-ylphenyl)imino-1,3-thiazolidin-4-one?

(5Z)-5-[[1-(4-hydroxyphenyl)pyrrol-2-yl]methylidene]-3-methyl-2-(4-piperidin-1-ylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 458.59 g/mol, XLogP of 5.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[1-(4-hydroxyphenyl)pyrrol-2-yl]methylidene]-3-methyl-2-(4-piperidin-1-ylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 126028016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).