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

C22H20N6O3S3 — CID 4000799

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

2-[[5-(2,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide (PubChem CID 4000799) has the molecular formula C22H20N6O3S3 and a molecular weight of 512.64 g/mol. Its IUPAC name is 2-[[5-(2,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide.

Molecular Properties

• Compound Name: 2-[[5-(2,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide
• PubChem CID: 4000799
• Molecular Formula: C22H20N6O3S3
• Molecular Weight: 512.64 g/mol
• Exact Mass: 512.08
• IUPAC Name: 2-[[5-(2,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide
• SMILES: Cc1ccc(Nc2nnc(SC(C)C(=O)Nc3nc(-c4cccc([N+](=O)[O-])c4)cs3)s2)c(C)c1
• InChI: InChI=1S/C22H20N6O3S3/c1-12-7-8-17(13(2)9-12)23-21-26-27-22(34-21)33-14(3)19(29)25-20-24-18(11-32-20)15-5-4-6-16(10-15)28(30)31/h4-11,14H,1-3H3,(H,23,26)(H,24,25,29)
• InChIKey: ZOTRFQQQUZZVJV-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 122.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.64
LogP ≤ 5	6.05
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-(2,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide?

The IUPAC name of 2-[[5-(2,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide (CID 4000799) is 2-[[5-(2,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide.

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

The canonical SMILES for 2-[[5-(2,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide is Cc1ccc(Nc2nnc(SC(C)C(=O)Nc3nc(-c4cccc([N+](=O)[O-])c4)cs3)s2)c(C)c1.

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

The InChIKey is ZOTRFQQQUZZVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O3S3/c1-12-7-8-17(13(2)9-12)23-21-26-27-22(34-21)33-14(3)19(29)25-20-24-18(11-32-20)15-5-4-6-16(10-15)28(30)31/h4-11,14H,1-3H3,(H,23,26)(H,24,25,29).

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

2-[[5-(2,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide has a molecular weight of 512.64 g/mol, XLogP of 6.05, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(2,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide is sourced from PubChem (CID 4000799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).