(5Z)-2-(2,3-dichlorophenyl)imino-5-[[(4R)-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one

C24H25Cl2N3OS — CID 137060731

About (5Z)-2-(2,3-dichlorophenyl)imino-5-[[(4R)-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one

(5Z)-2-(2,3-dichlorophenyl)imino-5-[[(4R)-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 137060731) has the molecular formula C24H25Cl2N3OS and a molecular weight of 474.46 g/mol. Its IUPAC name is (5Z)-2-(2,3-dichlorophenyl)imino-5-[[(4R)-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-2-(2,3-dichlorophenyl)imino-5-[[(4R)-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 137060731
• Molecular Formula: C24H25Cl2N3OS
• Molecular Weight: 474.46 g/mol
• Exact Mass: 473.11
• IUPAC Name: (5Z)-2-(2,3-dichlorophenyl)imino-5-[[(4R)-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one
• SMILES: CCN1c2ccc(/C=C3\S/C(=N/c4cccc(Cl)c4Cl)NC3=O)cc2[C@H](C)CC1(C)C
• InChI: InChI=1S/C24H25Cl2N3OS/c1-5-29-19-10-9-15(11-16(19)14(2)13-24(29,3)4)12-20-22(30)28-23(31-20)27-18-8-6-7-17(25)21(18)26/h6-12,14H,5,13H2,1-4H3,(H,27,28,30)/b20-12-/t14-/m1/s1
• InChIKey: SIWARWNDTBUFJW-FAPYRAKZSA-N
• XLogP: 7.00
• TPSA: 44.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.46
LogP ≤ 5	7.00
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-(2,3-dichlorophenyl)imino-5-[[(4R)-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-2-(2,3-dichlorophenyl)imino-5-[[(4R)-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one (CID 137060731) is (5Z)-2-(2,3-dichlorophenyl)imino-5-[[(4R)-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-2-(2,3-dichlorophenyl)imino-5-[[(4R)-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-2-(2,3-dichlorophenyl)imino-5-[[(4R)-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one is CCN1c2ccc(/C=C3\S/C(=N/c4cccc(Cl)c4Cl)NC3=O)cc2[C@H](C)CC1(C)C.

What is the InChIKey of (5Z)-2-(2,3-dichlorophenyl)imino-5-[[(4R)-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one?

The InChIKey is SIWARWNDTBUFJW-FAPYRAKZSA-N. The full InChI is InChI=1S/C24H25Cl2N3OS/c1-5-29-19-10-9-15(11-16(19)14(2)13-24(29,3)4)12-20-22(30)28-23(31-20)27-18-8-6-7-17(25)21(18)26/h6-12,14H,5,13H2,1-4H3,(H,27,28,30)/b20-12-/t14-/m1/s1.

What are the key properties of (5Z)-2-(2,3-dichlorophenyl)imino-5-[[(4R)-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one?

(5Z)-2-(2,3-dichlorophenyl)imino-5-[[(4R)-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 474.46 g/mol, XLogP of 7.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-(2,3-dichlorophenyl)imino-5-[[(4R)-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137060731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).