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

C21H18N6O3S3 — CID 23799659

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

2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide (PubChem CID 23799659) has the molecular formula C21H18N6O3S3 and a molecular weight of 498.62 g/mol. Its IUPAC name is 2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
• PubChem CID: 23799659
• Molecular Formula: C21H18N6O3S3
• Molecular Weight: 498.62 g/mol
• Exact Mass: 498.06
• IUPAC Name: 2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
• SMILES: Cc1ccc(Nc2nnc(SCC(=O)Nc3nc(-c4cccc([N+](=O)[O-])c4)cs3)s2)cc1C
• InChI: InChI=1S/C21H18N6O3S3/c1-12-6-7-15(8-13(12)2)22-20-25-26-21(33-20)32-11-18(28)24-19-23-17(10-31-19)14-4-3-5-16(9-14)27(29)30/h3-10H,11H2,1-2H3,(H,22,25)(H,23,24,28)
• InChIKey: OVGXJFFOWZUJJV-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 122.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.62
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of 2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide (CID 23799659) is 2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide.

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

The canonical SMILES for 2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide is Cc1ccc(Nc2nnc(SCC(=O)Nc3nc(-c4cccc([N+](=O)[O-])c4)cs3)s2)cc1C.

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

The InChIKey is OVGXJFFOWZUJJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O3S3/c1-12-6-7-15(8-13(12)2)22-20-25-26-21(33-20)32-11-18(28)24-19-23-17(10-31-19)14-4-3-5-16(9-14)27(29)30/h3-10H,11H2,1-2H3,(H,22,25)(H,23,24,28).

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

2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide has a molecular weight of 498.62 g/mol, XLogP of 5.66, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 23799659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).