(5Z)-3-[(4-bromophenyl)methyl]-5-[[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione

C24H24BrClN2O2S — CID 99886500

About (5Z)-3-[(4-bromophenyl)methyl]-5-[[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-3-[(4-bromophenyl)methyl]-5-[[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 99886500) has the molecular formula C24H24BrClN2O2S and a molecular weight of 519.89 g/mol. Its IUPAC name is (5Z)-3-[(4-bromophenyl)methyl]-5-[[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-3-[(4-bromophenyl)methyl]-5-[[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 99886500
• Molecular Formula: C24H24BrClN2O2S
• Molecular Weight: 519.89 g/mol
• Exact Mass: 518.04
• IUPAC Name: (5Z)-3-[(4-bromophenyl)methyl]-5-[[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: C[C@@H]1CC(C)(C)N(C)c2cc(Cl)c(/C=C3\SC(=O)N(Cc4ccc(Br)cc4)C3=O)cc21
• InChI: InChI=1S/C24H24BrClN2O2S/c1-14-12-24(2,3)27(4)20-11-19(26)16(9-18(14)20)10-21-22(29)28(23(30)31-21)13-15-5-7-17(25)8-6-15/h5-11,14H,12-13H2,1-4H3/b21-10-/t14-/m1/s1
• InChIKey: KMJKWADWVJLKKN-YYLUKMIBSA-N
• XLogP: 7.06
• TPSA: 40.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.89
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', '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)-3-[(4-bromophenyl)methyl]-5-[[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-3-[(4-bromophenyl)methyl]-5-[[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 99886500) is (5Z)-3-[(4-bromophenyl)methyl]-5-[[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-3-[(4-bromophenyl)methyl]-5-[[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-3-[(4-bromophenyl)methyl]-5-[[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione is C[C@@H]1CC(C)(C)N(C)c2cc(Cl)c(/C=C3\SC(=O)N(Cc4ccc(Br)cc4)C3=O)cc21.

What is the InChIKey of (5Z)-3-[(4-bromophenyl)methyl]-5-[[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is KMJKWADWVJLKKN-YYLUKMIBSA-N. The full InChI is InChI=1S/C24H24BrClN2O2S/c1-14-12-24(2,3)27(4)20-11-19(26)16(9-18(14)20)10-21-22(29)28(23(30)31-21)13-15-5-7-17(25)8-6-15/h5-11,14H,12-13H2,1-4H3/b21-10-/t14-/m1/s1.

What are the key properties of (5Z)-3-[(4-bromophenyl)methyl]-5-[[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione?

(5Z)-3-[(4-bromophenyl)methyl]-5-[[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 519.89 g/mol, XLogP of 7.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-[(4-bromophenyl)methyl]-5-[[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 99886500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).