[5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-[3-(dimethylamino)propylcarbamoyl]phenyl]phenyl] hydrogen carbonate

C28H25Cl2N3O4S — CID 118451051

About [5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-[3-(dimethylamino)propylcarbamoyl]phenyl]phenyl] hydrogen carbonate

[5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-[3-(dimethylamino)propylcarbamoyl]phenyl]phenyl] hydrogen carbonate (PubChem CID 118451051) has the molecular formula C28H25Cl2N3O4S and a molecular weight of 570.50 g/mol. Its IUPAC name is [5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-[3-(dimethylamino)propylcarbamoyl]phenyl]phenyl] hydrogen carbonate.

Molecular Properties

• Compound Name: [5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-[3-(dimethylamino)propylcarbamoyl]phenyl]phenyl] hydrogen carbonate
• PubChem CID: 118451051
• Molecular Formula: C28H25Cl2N3O4S
• Molecular Weight: 570.50 g/mol
• Exact Mass: 569.09
• IUPAC Name: [5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-[3-(dimethylamino)propylcarbamoyl]phenyl]phenyl] hydrogen carbonate
• SMILES: CN(C)CCCNC(=O)c1ccc(-c2ccc(-c3nc(-c4ccc(Cl)c(Cl)c4)cs3)cc2OC(=O)O)cc1
• InChI: InChI=1S/C28H25Cl2N3O4S/c1-33(2)13-3-12-31-26(34)18-6-4-17(5-7-18)21-10-8-20(15-25(21)37-28(35)36)27-32-24(16-38-27)19-9-11-22(29)23(30)14-19/h4-11,14-16H,3,12-13H2,1-2H3,(H,31,34)(H,35,36)
• InChIKey: HLTCOXCLLLDYOX-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 91.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.50
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-[3-(dimethylamino)propylcarbamoyl]phenyl]phenyl] hydrogen carbonate?

The IUPAC name of [5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-[3-(dimethylamino)propylcarbamoyl]phenyl]phenyl] hydrogen carbonate (CID 118451051) is [5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-[3-(dimethylamino)propylcarbamoyl]phenyl]phenyl] hydrogen carbonate.

What is the SMILES notation for [5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-[3-(dimethylamino)propylcarbamoyl]phenyl]phenyl] hydrogen carbonate?

The canonical SMILES for [5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-[3-(dimethylamino)propylcarbamoyl]phenyl]phenyl] hydrogen carbonate is CN(C)CCCNC(=O)c1ccc(-c2ccc(-c3nc(-c4ccc(Cl)c(Cl)c4)cs3)cc2OC(=O)O)cc1.

What is the InChIKey of [5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-[3-(dimethylamino)propylcarbamoyl]phenyl]phenyl] hydrogen carbonate?

The InChIKey is HLTCOXCLLLDYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Cl2N3O4S/c1-33(2)13-3-12-31-26(34)18-6-4-17(5-7-18)21-10-8-20(15-25(21)37-28(35)36)27-32-24(16-38-27)19-9-11-22(29)23(30)14-19/h4-11,14-16H,3,12-13H2,1-2H3,(H,31,34)(H,35,36).

What are the key properties of [5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-[3-(dimethylamino)propylcarbamoyl]phenyl]phenyl] hydrogen carbonate?

[5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-[3-(dimethylamino)propylcarbamoyl]phenyl]phenyl] hydrogen carbonate has a molecular weight of 570.50 g/mol, XLogP of 7.19, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-[3-(dimethylamino)propylcarbamoyl]phenyl]phenyl] hydrogen carbonate is sourced from PubChem (CID 118451051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).