(5E)-5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-thiazolidine-2,4-dione

C30H21BrClNO6S — CID 124668211

About (5E)-5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-thiazolidine-2,4-dione

(5E)-5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 124668211) has the molecular formula C30H21BrClNO6S and a molecular weight of 638.92 g/mol. Its IUPAC name is (5E)-5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 124668211
• Molecular Formula: C30H21BrClNO6S
• Molecular Weight: 638.92 g/mol
• Exact Mass: 637.00
• IUPAC Name: (5E)-5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-thiazolidine-2,4-dione
• SMILES: COc1cc(/C=C2/SC(=O)N(Cc3cc4c(cc3Cl)OCO4)C2=O)cc(Br)c1OCc1cccc2ccccc12
• InChI: InChI=1S/C30H21BrClNO6S/c1-36-26-10-17(9-22(31)28(26)37-15-19-7-4-6-18-5-2-3-8-21(18)19)11-27-29(34)33(30(35)40-27)14-20-12-24-25(13-23(20)32)39-16-38-24/h2-13H,14-16H2,1H3/b27-11+
• InChIKey: OLVSCWKBPLKVBG-LUOAPIJWSA-N
• XLogP: 7.81
• TPSA: 74.30 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.92
LogP ≤ 5	7.81
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 (5E)-5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-thiazolidine-2,4-dione (CID 124668211) is (5E)-5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-thiazolidine-2,4-dione is COc1cc(/C=C2/SC(=O)N(Cc3cc4c(cc3Cl)OCO4)C2=O)cc(Br)c1OCc1cccc2ccccc12.

What is the InChIKey of (5E)-5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is OLVSCWKBPLKVBG-LUOAPIJWSA-N. The full InChI is InChI=1S/C30H21BrClNO6S/c1-36-26-10-17(9-22(31)28(26)37-15-19-7-4-6-18-5-2-3-8-21(18)19)11-27-29(34)33(30(35)40-27)14-20-12-24-25(13-23(20)32)39-16-38-24/h2-13H,14-16H2,1H3/b27-11+.

What are the key properties of (5E)-5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-thiazolidine-2,4-dione?

(5E)-5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 638.92 g/mol, XLogP of 7.81, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124668211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).