(5Z)-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-3-(4-methylphenyl)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one

C29H23N3O4S — CID 6521605

About (5Z)-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-3-(4-methylphenyl)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one

(5Z)-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-3-(4-methylphenyl)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 6521605) has the molecular formula C29H23N3O4S and a molecular weight of 509.59 g/mol. Its IUPAC name is (5Z)-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-3-(4-methylphenyl)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-3-(4-methylphenyl)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 6521605
• Molecular Formula: C29H23N3O4S
• Molecular Weight: 509.59 g/mol
• Exact Mass: 509.14
• IUPAC Name: (5Z)-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-3-(4-methylphenyl)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
• SMILES: Cc1ccc(/N=C2\S/C(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4C)o3)C(=O)N2c2ccc(C)cc2)cc1
• InChI: InChI=1S/C29H23N3O4S/c1-18-4-8-21(9-5-18)30-29-31(22-10-6-19(2)7-11-22)28(33)27(37-29)17-24-13-15-26(36-24)25-14-12-23(32(34)35)16-20(25)3/h4-17H,1-3H3/b27-17-,30-29-
• InChIKey: KRRNWUYBXKHNLU-ZPBMXBNWSA-N
• XLogP: 7.59
• TPSA: 88.95 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.59
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_C(13)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-3-(4-methylphenyl)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-3-(4-methylphenyl)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one (CID 6521605) is (5Z)-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-3-(4-methylphenyl)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-3-(4-methylphenyl)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-3-(4-methylphenyl)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one is Cc1ccc(/N=C2\S/C(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4C)o3)C(=O)N2c2ccc(C)cc2)cc1.

What is the InChIKey of (5Z)-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-3-(4-methylphenyl)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?

The InChIKey is KRRNWUYBXKHNLU-ZPBMXBNWSA-N. The full InChI is InChI=1S/C29H23N3O4S/c1-18-4-8-21(9-5-18)30-29-31(22-10-6-19(2)7-11-22)28(33)27(37-29)17-24-13-15-26(36-24)25-14-12-23(32(34)35)16-20(25)3/h4-17H,1-3H3/b27-17-,30-29-.

What are the key properties of (5Z)-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-3-(4-methylphenyl)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?

(5Z)-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-3-(4-methylphenyl)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 509.59 g/mol, XLogP of 7.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-3-(4-methylphenyl)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 6521605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).