2,4-dichloro-N-[2-[[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]benzamide

C22H13Cl2N5O4S — CID 45016467

About 2,4-dichloro-N-[2-[[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]benzamide

2,4-dichloro-N-[2-[[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]benzamide (PubChem CID 45016467) has the molecular formula C22H13Cl2N5O4S and a molecular weight of 514.35 g/mol. Its IUPAC name is 2,4-dichloro-N-[2-[[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]benzamide.

Molecular Properties

• Compound Name: 2,4-dichloro-N-[2-[[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]benzamide
• PubChem CID: 45016467
• Molecular Formula: C22H13Cl2N5O4S
• Molecular Weight: 514.35 g/mol
• Exact Mass: 513.01
• IUPAC Name: 2,4-dichloro-N-[2-[[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]benzamide
• SMILES: O=C(Nc1ccccc1C(=O)Nc1nnc(-c2ccc([N+](=O)[O-])cc2)s1)c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C22H13Cl2N5O4S/c23-13-7-10-15(17(24)11-13)19(30)25-18-4-2-1-3-16(18)20(31)26-22-28-27-21(34-22)12-5-8-14(9-6-12)29(32)33/h1-11H,(H,25,30)(H,26,28,31)
• InChIKey: VPFHSOFQQVQWEV-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 127.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.35
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[2-[[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]benzamide?

The IUPAC name of 2,4-dichloro-N-[2-[[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]benzamide (CID 45016467) is 2,4-dichloro-N-[2-[[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]benzamide.

What is the SMILES notation for 2,4-dichloro-N-[2-[[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]benzamide?

The canonical SMILES for 2,4-dichloro-N-[2-[[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]benzamide is O=C(Nc1ccccc1C(=O)Nc1nnc(-c2ccc([N+](=O)[O-])cc2)s1)c1ccc(Cl)cc1Cl.

What is the InChIKey of 2,4-dichloro-N-[2-[[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]benzamide?

The InChIKey is VPFHSOFQQVQWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13Cl2N5O4S/c23-13-7-10-15(17(24)11-13)19(30)25-18-4-2-1-3-16(18)20(31)26-22-28-27-21(34-22)12-5-8-14(9-6-12)29(32)33/h1-11H,(H,25,30)(H,26,28,31).

What are the key properties of 2,4-dichloro-N-[2-[[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]benzamide?

2,4-dichloro-N-[2-[[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]benzamide has a molecular weight of 514.35 g/mol, XLogP of 5.92, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dichloro-N-[2-[[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]benzamide is sourced from PubChem (CID 45016467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).