(5Z)-5-[[1-(4-bromonaphthalen-1-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione

C29H23BrN2O3S — CID 126141559

About (5Z)-5-[[1-(4-bromonaphthalen-1-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[1-(4-bromonaphthalen-1-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 126141559) has the molecular formula C29H23BrN2O3S and a molecular weight of 559.49 g/mol. Its IUPAC name is (5Z)-5-[[1-(4-bromonaphthalen-1-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[1-(4-bromonaphthalen-1-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126141559
• Molecular Formula: C29H23BrN2O3S
• Molecular Weight: 559.49 g/mol
• Exact Mass: 558.06
• IUPAC Name: (5Z)-5-[[1-(4-bromonaphthalen-1-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
• SMILES: Cc1ccc(C(=O)CN2C(=O)S/C(=C\c3cc(C)n(-c4ccc(Br)c5ccccc45)c3C)C2=O)cc1
• InChI: InChI=1S/C29H23BrN2O3S/c1-17-8-10-20(11-9-17)26(33)16-31-28(34)27(36-29(31)35)15-21-14-18(2)32(19(21)3)25-13-12-24(30)22-6-4-5-7-23(22)25/h4-15H,16H2,1-3H3/b27-15-
• InChIKey: UCTSKFZUBONVKL-DICXZTSXSA-N
• XLogP: 7.24
• TPSA: 59.38 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.49
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', '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-(4-bromonaphthalen-1-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[1-(4-bromonaphthalen-1-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione (CID 126141559) is (5Z)-5-[[1-(4-bromonaphthalen-1-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-5-[[1-(4-bromonaphthalen-1-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-5-[[1-(4-bromonaphthalen-1-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione is Cc1ccc(C(=O)CN2C(=O)S/C(=C\c3cc(C)n(-c4ccc(Br)c5ccccc45)c3C)C2=O)cc1.

What is the InChIKey of (5Z)-5-[[1-(4-bromonaphthalen-1-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is UCTSKFZUBONVKL-DICXZTSXSA-N. The full InChI is InChI=1S/C29H23BrN2O3S/c1-17-8-10-20(11-9-17)26(33)16-31-28(34)27(36-29(31)35)15-21-14-18(2)32(19(21)3)25-13-12-24(30)22-6-4-5-7-23(22)25/h4-15H,16H2,1-3H3/b27-15-.

What are the key properties of (5Z)-5-[[1-(4-bromonaphthalen-1-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione?

(5Z)-5-[[1-(4-bromonaphthalen-1-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 559.49 g/mol, XLogP of 7.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[1-(4-bromonaphthalen-1-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126141559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).