(5Z)-2-(4-bromophenyl)imino-5-[[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one

C23H23BrClN3OS — CID 136831765

About (5Z)-2-(4-bromophenyl)imino-5-[[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one

(5Z)-2-(4-bromophenyl)imino-5-[[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 136831765) has the molecular formula C23H23BrClN3OS and a molecular weight of 504.88 g/mol. Its IUPAC name is (5Z)-2-(4-bromophenyl)imino-5-[[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-2-(4-bromophenyl)imino-5-[[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 136831765
• Molecular Formula: C23H23BrClN3OS
• Molecular Weight: 504.88 g/mol
• Exact Mass: 503.04
• IUPAC Name: (5Z)-2-(4-bromophenyl)imino-5-[[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one
• SMILES: C[C@@H]1CC(C)(C)N(C)c2cc(Cl)c(/C=C3\S/C(=N/c4ccc(Br)cc4)NC3=O)cc21
• InChI: InChI=1S/C23H23BrClN3OS/c1-13-12-23(2,3)28(4)19-11-18(25)14(9-17(13)19)10-20-21(29)27-22(30-20)26-16-7-5-15(24)6-8-16/h5-11,13H,12H2,1-4H3,(H,26,27,29)/b20-10-/t13-/m1/s1
• InChIKey: MTKFGARYUCWCQB-CFFVULROSA-N
• XLogP: 6.72
• TPSA: 44.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.88
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(4-bromophenyl)imino-5-[[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-2-(4-bromophenyl)imino-5-[[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one (CID 136831765) is (5Z)-2-(4-bromophenyl)imino-5-[[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-2-(4-bromophenyl)imino-5-[[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one is C[C@@H]1CC(C)(C)N(C)c2cc(Cl)c(/C=C3\S/C(=N/c4ccc(Br)cc4)NC3=O)cc21.

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

The InChIKey is MTKFGARYUCWCQB-CFFVULROSA-N. The full InChI is InChI=1S/C23H23BrClN3OS/c1-13-12-23(2,3)28(4)19-11-18(25)14(9-17(13)19)10-20-21(29)27-22(30-20)26-16-7-5-15(24)6-8-16/h5-11,13H,12H2,1-4H3,(H,26,27,29)/b20-10-/t13-/m1/s1.

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

(5Z)-2-(4-bromophenyl)imino-5-[[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 504.88 g/mol, XLogP of 6.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-(4-bromophenyl)imino-5-[[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 136831765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).