2,4-dichloro-N-[5-[(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide

C21H20Cl2N4O5S2 — CID 133186904

About 2,4-dichloro-N-[5-[(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide

2,4-dichloro-N-[5-[(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 133186904) has the molecular formula C21H20Cl2N4O5S2 and a molecular weight of 543.45 g/mol. Its IUPAC name is 2,4-dichloro-N-[5-[(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 2,4-dichloro-N-[5-[(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
• PubChem CID: 133186904
• Molecular Formula: C21H20Cl2N4O5S2
• Molecular Weight: 543.45 g/mol
• Exact Mass: 542.03
• IUPAC Name: 2,4-dichloro-N-[5-[(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
• SMILES: COc1ccc2c(c1)C(NS(=O)(=O)c1nnc(NC(=O)c3ccc(Cl)cc3Cl)s1)CC(C)(C)O2
• InChI: InChI=1S/C21H20Cl2N4O5S2/c1-21(2)10-16(14-9-12(31-3)5-7-17(14)32-21)27-34(29,30)20-26-25-19(33-20)24-18(28)13-6-4-11(22)8-15(13)23/h4-9,16,27H,10H2,1-3H3,(H,24,25,28)
• InChIKey: ROCQJPIWNOASPV-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 119.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.45
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[5-[(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?

The IUPAC name of 2,4-dichloro-N-[5-[(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 133186904) is 2,4-dichloro-N-[5-[(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide.

What is the SMILES notation for 2,4-dichloro-N-[5-[(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?

The canonical SMILES for 2,4-dichloro-N-[5-[(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide is COc1ccc2c(c1)C(NS(=O)(=O)c1nnc(NC(=O)c3ccc(Cl)cc3Cl)s1)CC(C)(C)O2.

What is the InChIKey of 2,4-dichloro-N-[5-[(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?

The InChIKey is ROCQJPIWNOASPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N4O5S2/c1-21(2)10-16(14-9-12(31-3)5-7-17(14)32-21)27-34(29,30)20-26-25-19(33-20)24-18(28)13-6-4-11(22)8-15(13)23/h4-9,16,27H,10H2,1-3H3,(H,24,25,28).

What are the key properties of 2,4-dichloro-N-[5-[(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?

2,4-dichloro-N-[5-[(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 543.45 g/mol, XLogP of 4.69, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dichloro-N-[5-[(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 133186904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).