(5E)-5-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione

C27H18ClN3O5S — CID 126279410

About (5E)-5-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione

(5E)-5-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 126279410) has the molecular formula C27H18ClN3O5S and a molecular weight of 531.98 g/mol. Its IUPAC name is (5E)-5-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126279410
• Molecular Formula: C27H18ClN3O5S
• Molecular Weight: 531.98 g/mol
• Exact Mass: 531.07
• IUPAC Name: (5E)-5-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
• SMILES: O=C(CN1C(=O)S/C(=C/c2cn(Cc3ccccc3Cl)c3ccccc23)C1=O)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C27H18ClN3O5S/c28-22-7-3-1-5-18(22)14-29-15-19(21-6-2-4-8-23(21)29)13-25-26(33)30(27(34)37-25)16-24(32)17-9-11-20(12-10-17)31(35)36/h1-13,15H,14,16H2/b25-13+
• InChIKey: JJVCNOWDUCJCTL-DHRITJCHSA-N
• XLogP: 6.17
• TPSA: 102.52 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.98
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione (CID 126279410) is (5E)-5-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-5-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-5-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione is O=C(CN1C(=O)S/C(=C/c2cn(Cc3ccccc3Cl)c3ccccc23)C1=O)c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of (5E)-5-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is JJVCNOWDUCJCTL-DHRITJCHSA-N. The full InChI is InChI=1S/C27H18ClN3O5S/c28-22-7-3-1-5-18(22)14-29-15-19(21-6-2-4-8-23(21)29)13-25-26(33)30(27(34)37-25)16-24(32)17-9-11-20(12-10-17)31(35)36/h1-13,15H,14,16H2/b25-13+.

What are the key properties of (5E)-5-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione?

(5E)-5-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 531.98 g/mol, XLogP of 6.17, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126279410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).