[(4R)-2-(3,4-dichlorophenyl)imino-4-ethyl-1,3-thiazolidin-3-yl]-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]methanone

C24H23Cl2N3O2S2 — CID 2549251

About [(4R)-2-(3,4-dichlorophenyl)imino-4-ethyl-1,3-thiazolidin-3-yl]-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]methanone

[(4R)-2-(3,4-dichlorophenyl)imino-4-ethyl-1,3-thiazolidin-3-yl]-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]methanone (PubChem CID 2549251) has the molecular formula C24H23Cl2N3O2S2 and a molecular weight of 520.51 g/mol. Its IUPAC name is [(4R)-2-(3,4-dichlorophenyl)imino-4-ethyl-1,3-thiazolidin-3-yl]-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]methanone.

Molecular Properties

• Compound Name: [(4R)-2-(3,4-dichlorophenyl)imino-4-ethyl-1,3-thiazolidin-3-yl]-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]methanone
• PubChem CID: 2549251
• Molecular Formula: C24H23Cl2N3O2S2
• Molecular Weight: 520.51 g/mol
• Exact Mass: 519.06
• IUPAC Name: [(4R)-2-(3,4-dichlorophenyl)imino-4-ethyl-1,3-thiazolidin-3-yl]-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]methanone
• SMILES: CC[C@@H]1CS/C(=N\c2ccc(Cl)c(Cl)c2)N1C(=O)c1ccccc1SCc1c(C)noc1C
• InChI: InChI=1S/C24H23Cl2N3O2S2/c1-4-17-12-33-24(27-16-9-10-20(25)21(26)11-16)29(17)23(30)18-7-5-6-8-22(18)32-13-19-14(2)28-31-15(19)3/h5-11,17H,4,12-13H2,1-3H3/b27-24-/t17-/m1/s1
• InChIKey: KBRVNSUJGCLOQE-OCNHCADASA-N
• XLogP: 7.55
• TPSA: 58.70 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.51
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4R)-2-(3,4-dichlorophenyl)imino-4-ethyl-1,3-thiazolidin-3-yl]-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]methanone?

The IUPAC name of [(4R)-2-(3,4-dichlorophenyl)imino-4-ethyl-1,3-thiazolidin-3-yl]-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]methanone (CID 2549251) is [(4R)-2-(3,4-dichlorophenyl)imino-4-ethyl-1,3-thiazolidin-3-yl]-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]methanone.

What is the SMILES notation for [(4R)-2-(3,4-dichlorophenyl)imino-4-ethyl-1,3-thiazolidin-3-yl]-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]methanone?

The canonical SMILES for [(4R)-2-(3,4-dichlorophenyl)imino-4-ethyl-1,3-thiazolidin-3-yl]-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]methanone is CC[C@@H]1CS/C(=N\c2ccc(Cl)c(Cl)c2)N1C(=O)c1ccccc1SCc1c(C)noc1C.

What is the InChIKey of [(4R)-2-(3,4-dichlorophenyl)imino-4-ethyl-1,3-thiazolidin-3-yl]-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]methanone?

The InChIKey is KBRVNSUJGCLOQE-OCNHCADASA-N. The full InChI is InChI=1S/C24H23Cl2N3O2S2/c1-4-17-12-33-24(27-16-9-10-20(25)21(26)11-16)29(17)23(30)18-7-5-6-8-22(18)32-13-19-14(2)28-31-15(19)3/h5-11,17H,4,12-13H2,1-3H3/b27-24-/t17-/m1/s1.

What are the key properties of [(4R)-2-(3,4-dichlorophenyl)imino-4-ethyl-1,3-thiazolidin-3-yl]-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]methanone?

[(4R)-2-(3,4-dichlorophenyl)imino-4-ethyl-1,3-thiazolidin-3-yl]-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]methanone has a molecular weight of 520.51 g/mol, XLogP of 7.55, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R)-2-(3,4-dichlorophenyl)imino-4-ethyl-1,3-thiazolidin-3-yl]-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]methanone is sourced from PubChem (CID 2549251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).