5-[4-[3-(3,4-dichlorophenyl)-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]-2-N-[4-(dimethylamino)phenyl]-1,3-thiazole-2,4-diamine

C23H18Cl2N6OS2 — CID 21357958

About 5-[4-[3-(3,4-dichlorophenyl)-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]-2-N-[4-(dimethylamino)phenyl]-1,3-thiazole-2,4-diamine

5-[4-[3-(3,4-dichlorophenyl)-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]-2-N-[4-(dimethylamino)phenyl]-1,3-thiazole-2,4-diamine (PubChem CID 21357958) has the molecular formula C23H18Cl2N6OS2 and a molecular weight of 529.48 g/mol. Its IUPAC name is 5-[4-[3-(3,4-dichlorophenyl)-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]-2-N-[4-(dimethylamino)phenyl]-1,3-thiazole-2,4-diamine.

Molecular Properties

• Compound Name: 5-[4-[3-(3,4-dichlorophenyl)-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]-2-N-[4-(dimethylamino)phenyl]-1,3-thiazole-2,4-diamine
• PubChem CID: 21357958
• Molecular Formula: C23H18Cl2N6OS2
• Molecular Weight: 529.48 g/mol
• Exact Mass: 528.04
• IUPAC Name: 5-[4-[3-(3,4-dichlorophenyl)-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]-2-N-[4-(dimethylamino)phenyl]-1,3-thiazole-2,4-diamine
• SMILES: CN(C)c1ccc(Nc2nc(N)c(-c3nc(-c4cc(-c5ccc(Cl)c(Cl)c5)no4)cs3)s2)cc1
• InChI: InChI=1S/C23H18Cl2N6OS2/c1-31(2)14-6-4-13(5-7-14)27-23-29-21(26)20(34-23)22-28-18(11-33-22)19-10-17(30-32-19)12-3-8-15(24)16(25)9-12/h3-11H,26H2,1-2H3,(H,27,29)
• InChIKey: HUEATDFRAFYERU-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 93.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.48
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[3-(3,4-dichlorophenyl)-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]-2-N-[4-(dimethylamino)phenyl]-1,3-thiazole-2,4-diamine?

The IUPAC name of 5-[4-[3-(3,4-dichlorophenyl)-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]-2-N-[4-(dimethylamino)phenyl]-1,3-thiazole-2,4-diamine (CID 21357958) is 5-[4-[3-(3,4-dichlorophenyl)-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]-2-N-[4-(dimethylamino)phenyl]-1,3-thiazole-2,4-diamine.

What is the SMILES notation for 5-[4-[3-(3,4-dichlorophenyl)-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]-2-N-[4-(dimethylamino)phenyl]-1,3-thiazole-2,4-diamine?

The canonical SMILES for 5-[4-[3-(3,4-dichlorophenyl)-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]-2-N-[4-(dimethylamino)phenyl]-1,3-thiazole-2,4-diamine is CN(C)c1ccc(Nc2nc(N)c(-c3nc(-c4cc(-c5ccc(Cl)c(Cl)c5)no4)cs3)s2)cc1.

What is the InChIKey of 5-[4-[3-(3,4-dichlorophenyl)-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]-2-N-[4-(dimethylamino)phenyl]-1,3-thiazole-2,4-diamine?

The InChIKey is HUEATDFRAFYERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2N6OS2/c1-31(2)14-6-4-13(5-7-14)27-23-29-21(26)20(34-23)22-28-18(11-33-22)19-10-17(30-32-19)12-3-8-15(24)16(25)9-12/h3-11H,26H2,1-2H3,(H,27,29).

What are the key properties of 5-[4-[3-(3,4-dichlorophenyl)-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]-2-N-[4-(dimethylamino)phenyl]-1,3-thiazole-2,4-diamine?

5-[4-[3-(3,4-dichlorophenyl)-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]-2-N-[4-(dimethylamino)phenyl]-1,3-thiazole-2,4-diamine has a molecular weight of 529.48 g/mol, XLogP of 7.29, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[3-(3,4-dichlorophenyl)-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]-2-N-[4-(dimethylamino)phenyl]-1,3-thiazole-2,4-diamine is sourced from PubChem (CID 21357958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).