2,5-dichloro-N-[5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide

C17H11Cl2N5O4S2 — CID 40833501

About 2,5-dichloro-N-[5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide

2,5-dichloro-N-[5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 40833501) has the molecular formula C17H11Cl2N5O4S2 and a molecular weight of 484.35 g/mol. Its IUPAC name is 2,5-dichloro-N-[5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 2,5-dichloro-N-[5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
• PubChem CID: 40833501
• Molecular Formula: C17H11Cl2N5O4S2
• Molecular Weight: 484.35 g/mol
• Exact Mass: 482.96
• IUPAC Name: 2,5-dichloro-N-[5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
• SMILES: O=C(CSc1nnc(NC(=O)c2cc(Cl)ccc2Cl)s1)Nc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C17H11Cl2N5O4S2/c18-9-1-6-13(19)12(7-9)15(26)21-16-22-23-17(30-16)29-8-14(25)20-10-2-4-11(5-3-10)24(27)28/h1-7H,8H2,(H,20,25)(H,21,22,26)
• InChIKey: JCWADPUSTUQYLR-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 127.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.35
LogP ≤ 5	4.74
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'}, {'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 2,5-dichloro-N-[5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?

The IUPAC name of 2,5-dichloro-N-[5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (CID 40833501) is 2,5-dichloro-N-[5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.

What is the SMILES notation for 2,5-dichloro-N-[5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?

The canonical SMILES for 2,5-dichloro-N-[5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is O=C(CSc1nnc(NC(=O)c2cc(Cl)ccc2Cl)s1)Nc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of 2,5-dichloro-N-[5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?

The InChIKey is JCWADPUSTUQYLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2N5O4S2/c18-9-1-6-13(19)12(7-9)15(26)21-16-22-23-17(30-16)29-8-14(25)20-10-2-4-11(5-3-10)24(27)28/h1-7H,8H2,(H,20,25)(H,21,22,26).

What are the key properties of 2,5-dichloro-N-[5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?

2,5-dichloro-N-[5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 484.35 g/mol, XLogP of 4.74, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-dichloro-N-[5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 40833501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).