(5Z)-5-[[1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-5-bromoindol-3-yl]methylidene]-3-[(3,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione

C28H19BrCl2N2O5S — CID 126136250

About (5Z)-5-[[1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-5-bromoindol-3-yl]methylidene]-3-[(3,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-5-bromoindol-3-yl]methylidene]-3-[(3,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 126136250) has the molecular formula C28H19BrCl2N2O5S and a molecular weight of 646.35 g/mol. Its IUPAC name is (5Z)-5-[[1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-5-bromoindol-3-yl]methylidene]-3-[(3,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-5-bromoindol-3-yl]methylidene]-3-[(3,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126136250
• Molecular Formula: C28H19BrCl2N2O5S
• Molecular Weight: 646.35 g/mol
• Exact Mass: 643.96
• IUPAC Name: (5Z)-5-[[1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-5-bromoindol-3-yl]methylidene]-3-[(3,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1S/C(=C\c2cn(CCOc3ccc4c(c3)OCO4)c3ccc(Br)cc23)C(=O)N1Cc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C28H19BrCl2N2O5S/c29-18-2-5-23-20(11-18)17(14-32(23)7-8-36-19-3-6-24-25(12-19)38-15-37-24)10-26-27(34)33(28(35)39-26)13-16-1-4-21(30)22(31)9-16/h1-6,9-12,14H,7-8,13,15H2/b26-10-
• InChIKey: VLZXPRBWXLOEAE-KALUYTGESA-N
• XLogP: 7.75
• TPSA: 70.00 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.35
LogP ≤ 5	7.75
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': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-5-bromoindol-3-yl]methylidene]-3-[(3,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-5-bromoindol-3-yl]methylidene]-3-[(3,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 126136250) is (5Z)-5-[[1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-5-bromoindol-3-yl]methylidene]-3-[(3,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-5-[[1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-5-bromoindol-3-yl]methylidene]-3-[(3,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-5-[[1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-5-bromoindol-3-yl]methylidene]-3-[(3,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C\c2cn(CCOc3ccc4c(c3)OCO4)c3ccc(Br)cc23)C(=O)N1Cc1ccc(Cl)c(Cl)c1.

What is the InChIKey of (5Z)-5-[[1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-5-bromoindol-3-yl]methylidene]-3-[(3,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is VLZXPRBWXLOEAE-KALUYTGESA-N. The full InChI is InChI=1S/C28H19BrCl2N2O5S/c29-18-2-5-23-20(11-18)17(14-32(23)7-8-36-19-3-6-24-25(12-19)38-15-37-24)10-26-27(34)33(28(35)39-26)13-16-1-4-21(30)22(31)9-16/h1-6,9-12,14H,7-8,13,15H2/b26-10-.

What are the key properties of (5Z)-5-[[1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-5-bromoindol-3-yl]methylidene]-3-[(3,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione?

(5Z)-5-[[1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-5-bromoindol-3-yl]methylidene]-3-[(3,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 646.35 g/mol, XLogP of 7.75, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-5-bromoindol-3-yl]methylidene]-3-[(3,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126136250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).