(5Z)-5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-3-(furan-2-ylmethyl)-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one

C27H24N4O3S — CID 126251995

About (5Z)-5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-3-(furan-2-ylmethyl)-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one

(5Z)-5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-3-(furan-2-ylmethyl)-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 126251995) has the molecular formula C27H24N4O3S and a molecular weight of 484.58 g/mol. Its IUPAC name is (5Z)-5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-3-(furan-2-ylmethyl)-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-3-(furan-2-ylmethyl)-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 126251995
• Molecular Formula: C27H24N4O3S
• Molecular Weight: 484.58 g/mol
• Exact Mass: 484.16
• IUPAC Name: (5Z)-5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-3-(furan-2-ylmethyl)-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
• SMILES: COc1ccc(/N=C2/S/C(=C\c3cc(C)n(-c4ccccn4)c3C)C(=O)N2Cc2ccco2)cc1
• InChI: InChI=1S/C27H24N4O3S/c1-18-15-20(19(2)31(18)25-8-4-5-13-28-25)16-24-26(32)30(17-23-7-6-14-34-23)27(35-24)29-21-9-11-22(33-3)12-10-21/h4-16H,17H2,1-3H3/b24-16-,29-27+
• InChIKey: ZJBJINWPDIHKEN-OLCXPRTASA-N
• XLogP: 5.89
• TPSA: 72.86 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.58
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', '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-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-3-(furan-2-ylmethyl)-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-3-(furan-2-ylmethyl)-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one (CID 126251995) is (5Z)-5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-3-(furan-2-ylmethyl)-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-3-(furan-2-ylmethyl)-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-3-(furan-2-ylmethyl)-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one is COc1ccc(/N=C2/S/C(=C\c3cc(C)n(-c4ccccn4)c3C)C(=O)N2Cc2ccco2)cc1.

What is the InChIKey of (5Z)-5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-3-(furan-2-ylmethyl)-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?

The InChIKey is ZJBJINWPDIHKEN-OLCXPRTASA-N. The full InChI is InChI=1S/C27H24N4O3S/c1-18-15-20(19(2)31(18)25-8-4-5-13-28-25)16-24-26(32)30(17-23-7-6-14-34-23)27(35-24)29-21-9-11-22(33-3)12-10-21/h4-16H,17H2,1-3H3/b24-16-,29-27+.

What are the key properties of (5Z)-5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-3-(furan-2-ylmethyl)-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?

(5Z)-5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-3-(furan-2-ylmethyl)-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 484.58 g/mol, XLogP of 5.89, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-3-(furan-2-ylmethyl)-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 126251995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).