(5Z)-5-[[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-3-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione

C29H22Cl2N2O4S — CID 126137792

About (5Z)-5-[[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-3-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-3-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 126137792) has the molecular formula C29H22Cl2N2O4S and a molecular weight of 565.48 g/mol. Its IUPAC name is (5Z)-5-[[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-3-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-3-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126137792
• Molecular Formula: C29H22Cl2N2O4S
• Molecular Weight: 565.48 g/mol
• Exact Mass: 564.07
• IUPAC Name: (5Z)-5-[[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-3-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
• SMILES: O=C(CN1C(=O)S/C(=C\c2cn(CCCOc3ccccc3Cl)c3ccccc23)C1=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C29H22Cl2N2O4S/c30-21-12-10-19(11-13-21)25(34)18-33-28(35)27(38-29(33)36)16-20-17-32(24-8-3-1-6-22(20)24)14-5-15-37-26-9-4-2-7-23(26)31/h1-4,6-13,16-17H,5,14-15,18H2/b27-16-
• InChIKey: VWOHVNFEXIOZOT-YUMHPJSZSA-N
• XLogP: 7.34
• TPSA: 68.61 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.48
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (5Z)-5-[[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-3-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione (CID 126137792) is (5Z)-5-[[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-3-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5Z)-5-[[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-3-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione is O=C(CN1C(=O)S/C(=C\c2cn(CCCOc3ccccc3Cl)c3ccccc23)C1=O)c1ccc(Cl)cc1.

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

The InChIKey is VWOHVNFEXIOZOT-YUMHPJSZSA-N. The full InChI is InChI=1S/C29H22Cl2N2O4S/c30-21-12-10-19(11-13-21)25(34)18-33-28(35)27(38-29(33)36)16-20-17-32(24-8-3-1-6-22(20)24)14-5-15-37-26-9-4-2-7-23(26)31/h1-4,6-13,16-17H,5,14-15,18H2/b27-16-.

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

(5Z)-5-[[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-3-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 565.48 g/mol, XLogP of 7.34, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-3-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126137792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).