N-(5-chloro-2-nitrophenyl)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C18H16ClN5O3S2 — CID 23878440

About N-(5-chloro-2-nitrophenyl)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

N-(5-chloro-2-nitrophenyl)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 23878440) has the molecular formula C18H16ClN5O3S2 and a molecular weight of 449.95 g/mol. Its IUPAC name is N-(5-chloro-2-nitrophenyl)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(5-chloro-2-nitrophenyl)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
• PubChem CID: 23878440
• Molecular Formula: C18H16ClN5O3S2
• Molecular Weight: 449.95 g/mol
• Exact Mass: 449.04
• IUPAC Name: N-(5-chloro-2-nitrophenyl)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
• SMILES: Cc1cccc(Nc2nnc(SCC(=O)Nc3cc(Cl)ccc3[N+](=O)[O-])s2)c1C
• InChI: InChI=1S/C18H16ClN5O3S2/c1-10-4-3-5-13(11(10)2)21-17-22-23-18(29-17)28-9-16(25)20-14-8-12(19)6-7-15(14)24(26)27/h3-8H,9H2,1-2H3,(H,20,25)(H,21,22)
• InChIKey: BJCIVPPVVFNKGA-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 110.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.95
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 N-(5-chloro-2-nitrophenyl)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The IUPAC name of N-(5-chloro-2-nitrophenyl)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 23878440) is N-(5-chloro-2-nitrophenyl)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(5-chloro-2-nitrophenyl)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The canonical SMILES for N-(5-chloro-2-nitrophenyl)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is Cc1cccc(Nc2nnc(SCC(=O)Nc3cc(Cl)ccc3[N+](=O)[O-])s2)c1C.

What is the InChIKey of N-(5-chloro-2-nitrophenyl)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The InChIKey is BJCIVPPVVFNKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN5O3S2/c1-10-4-3-5-13(11(10)2)21-17-22-23-18(29-17)28-9-16(25)20-14-8-12(19)6-7-15(14)24(26)27/h3-8H,9H2,1-2H3,(H,20,25)(H,21,22).

What are the key properties of N-(5-chloro-2-nitrophenyl)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

N-(5-chloro-2-nitrophenyl)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 449.95 g/mol, XLogP of 5.19, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-chloro-2-nitrophenyl)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 23878440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).