3-[2-(4-bromophenyl)-2-oxoethyl]-5-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C30H22BrNO5S — CID 4644045

About 3-[2-(4-bromophenyl)-2-oxoethyl]-5-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

3-[2-(4-bromophenyl)-2-oxoethyl]-5-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 4644045) has the molecular formula C30H22BrNO5S and a molecular weight of 588.48 g/mol. Its IUPAC name is 3-[2-(4-bromophenyl)-2-oxoethyl]-5-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[2-(4-bromophenyl)-2-oxoethyl]-5-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 4644045
• Molecular Formula: C30H22BrNO5S
• Molecular Weight: 588.48 g/mol
• Exact Mass: 587.04
• IUPAC Name: 3-[2-(4-bromophenyl)-2-oxoethyl]-5-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: COc1cc(C=C2SC(=O)N(CC(=O)c3ccc(Br)cc3)C2=O)ccc1OCc1cccc2ccccc12
• InChI: InChI=1S/C30H22BrNO5S/c1-36-27-15-19(9-14-26(27)37-18-22-7-4-6-20-5-2-3-8-24(20)22)16-28-29(34)32(30(35)38-28)17-25(33)21-10-12-23(31)13-11-21/h2-16H,17-18H2,1H3
• InChIKey: WPZVZIHXZHGUCE-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 72.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.48
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 3-[2-(4-bromophenyl)-2-oxoethyl]-5-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 3-[2-(4-bromophenyl)-2-oxoethyl]-5-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 4644045) is 3-[2-(4-bromophenyl)-2-oxoethyl]-5-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for 3-[2-(4-bromophenyl)-2-oxoethyl]-5-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 3-[2-(4-bromophenyl)-2-oxoethyl]-5-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is COc1cc(C=C2SC(=O)N(CC(=O)c3ccc(Br)cc3)C2=O)ccc1OCc1cccc2ccccc12.

What is the InChIKey of 3-[2-(4-bromophenyl)-2-oxoethyl]-5-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is WPZVZIHXZHGUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22BrNO5S/c1-36-27-15-19(9-14-26(27)37-18-22-7-4-6-20-5-2-3-8-24(20)22)16-28-29(34)32(30(35)38-28)17-25(33)21-10-12-23(31)13-11-21/h2-16H,17-18H2,1H3.

What are the key properties of 3-[2-(4-bromophenyl)-2-oxoethyl]-5-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

3-[2-(4-bromophenyl)-2-oxoethyl]-5-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 588.48 g/mol, XLogP of 7.11, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(4-bromophenyl)-2-oxoethyl]-5-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 4644045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).