dimethyl 2-[[5-[(2-chlorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfonylamino]benzene-1,4-dicarboxylate

C19H15ClN4O7S2 — CID 100663798

About dimethyl 2-[[5-[(2-chlorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfonylamino]benzene-1,4-dicarboxylate

dimethyl 2-[[5-[(2-chlorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfonylamino]benzene-1,4-dicarboxylate (PubChem CID 100663798) has the molecular formula C19H15ClN4O7S2 and a molecular weight of 510.94 g/mol. Its IUPAC name is dimethyl 2-[[5-[(2-chlorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfonylamino]benzene-1,4-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 2-[[5-[(2-chlorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfonylamino]benzene-1,4-dicarboxylate
• PubChem CID: 100663798
• Molecular Formula: C19H15ClN4O7S2
• Molecular Weight: 510.94 g/mol
• Exact Mass: 510.01
• IUPAC Name: dimethyl 2-[[5-[(2-chlorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfonylamino]benzene-1,4-dicarboxylate
• SMILES: COC(=O)c1ccc(C(=O)OC)c(NS(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)c1
• InChI: InChI=1S/C19H15ClN4O7S2/c1-30-16(26)10-7-8-12(17(27)31-2)14(9-10)24-33(28,29)19-23-22-18(32-19)21-15(25)11-5-3-4-6-13(11)20/h3-9,24H,1-2H3,(H,21,22,25)
• InChIKey: HASHNJBYKHIHEU-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 153.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.94
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 dimethyl 2-[[5-[(2-chlorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfonylamino]benzene-1,4-dicarboxylate?

The IUPAC name of dimethyl 2-[[5-[(2-chlorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfonylamino]benzene-1,4-dicarboxylate (CID 100663798) is dimethyl 2-[[5-[(2-chlorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfonylamino]benzene-1,4-dicarboxylate.

What is the SMILES notation for dimethyl 2-[[5-[(2-chlorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfonylamino]benzene-1,4-dicarboxylate?

The canonical SMILES for dimethyl 2-[[5-[(2-chlorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfonylamino]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(NS(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)c1.

What is the InChIKey of dimethyl 2-[[5-[(2-chlorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfonylamino]benzene-1,4-dicarboxylate?

The InChIKey is HASHNJBYKHIHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN4O7S2/c1-30-16(26)10-7-8-12(17(27)31-2)14(9-10)24-33(28,29)19-23-22-18(32-19)21-15(25)11-5-3-4-6-13(11)20/h3-9,24H,1-2H3,(H,21,22,25).

What are the key properties of dimethyl 2-[[5-[(2-chlorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfonylamino]benzene-1,4-dicarboxylate?

dimethyl 2-[[5-[(2-chlorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfonylamino]benzene-1,4-dicarboxylate has a molecular weight of 510.94 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 2-[[5-[(2-chlorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfonylamino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 100663798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).