N-[2-(diethylamino)ethyl]-4-ethylsulfanyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide

C22H26N4O3S2 — CID 41045501

About N-[2-(diethylamino)ethyl]-4-ethylsulfanyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide

N-[2-(diethylamino)ethyl]-4-ethylsulfanyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide (PubChem CID 41045501) has the molecular formula C22H26N4O3S2 and a molecular weight of 458.61 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-4-ethylsulfanyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: N-[2-(diethylamino)ethyl]-4-ethylsulfanyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
• PubChem CID: 41045501
• Molecular Formula: C22H26N4O3S2
• Molecular Weight: 458.61 g/mol
• Exact Mass: 458.14
• IUPAC Name: N-[2-(diethylamino)ethyl]-4-ethylsulfanyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
• SMILES: CCSc1ccc(C(=O)N(CCN(CC)CC)c2nc3ccc([N+](=O)[O-])cc3s2)cc1
• InChI: InChI=1S/C22H26N4O3S2/c1-4-24(5-2)13-14-25(21(27)16-7-10-18(11-8-16)30-6-3)22-23-19-12-9-17(26(28)29)15-20(19)31-22/h7-12,15H,4-6,13-14H2,1-3H3
• InChIKey: XNMBDIQLCDJNNC-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 79.58 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.61
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-(diethylamino)ethyl]-4-ethylsulfanyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide?

The IUPAC name of N-[2-(diethylamino)ethyl]-4-ethylsulfanyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide (CID 41045501) is N-[2-(diethylamino)ethyl]-4-ethylsulfanyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide.

What is the SMILES notation for N-[2-(diethylamino)ethyl]-4-ethylsulfanyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide?

The canonical SMILES for N-[2-(diethylamino)ethyl]-4-ethylsulfanyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide is CCSc1ccc(C(=O)N(CCN(CC)CC)c2nc3ccc([N+](=O)[O-])cc3s2)cc1.

What is the InChIKey of N-[2-(diethylamino)ethyl]-4-ethylsulfanyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide?

The InChIKey is XNMBDIQLCDJNNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S2/c1-4-24(5-2)13-14-25(21(27)16-7-10-18(11-8-16)30-6-3)22-23-19-12-9-17(26(28)29)15-20(19)31-22/h7-12,15H,4-6,13-14H2,1-3H3.

What are the key properties of N-[2-(diethylamino)ethyl]-4-ethylsulfanyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide?

N-[2-(diethylamino)ethyl]-4-ethylsulfanyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 458.61 g/mol, XLogP of 5.31, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(diethylamino)ethyl]-4-ethylsulfanyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 41045501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).