N-[2-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C24H25N7O4S3 — CID 3422211

About N-[2-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[2-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 3422211) has the molecular formula C24H25N7O4S3 and a molecular weight of 571.71 g/mol. Its IUPAC name is N-[2-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 3422211
• Molecular Formula: C24H25N7O4S3
• Molecular Weight: 571.71 g/mol
• Exact Mass: 571.11
• IUPAC Name: N-[2-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: CCN(CC)C(=O)CSc1nc2ccc(NC(=O)CSc3nnc(-c4cccc([N+](=O)[O-])c4)n3C)cc2s1
• InChI: InChI=1S/C24H25N7O4S3/c1-4-30(5-2)21(33)14-37-24-26-18-10-9-16(12-19(18)38-24)25-20(32)13-36-23-28-27-22(29(23)3)15-7-6-8-17(11-15)31(34)35/h6-12H,4-5,13-14H2,1-3H3,(H,25,32)
• InChIKey: IFEGUXJVXSSULR-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 136.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.71
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-[2-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-[2-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 3422211) is N-[2-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[2-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-[2-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCN(CC)C(=O)CSc1nc2ccc(NC(=O)CSc3nnc(-c4cccc([N+](=O)[O-])c4)n3C)cc2s1.

What is the InChIKey of N-[2-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is IFEGUXJVXSSULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O4S3/c1-4-30(5-2)21(33)14-37-24-26-18-10-9-16(12-19(18)38-24)25-20(32)13-36-23-28-27-22(29(23)3)15-7-6-8-17(11-15)31(34)35/h6-12H,4-5,13-14H2,1-3H3,(H,25,32).

What are the key properties of N-[2-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-[2-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 571.71 g/mol, XLogP of 4.69, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 3422211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).