4-decoxy-N-[2-[2-(2-nitroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide

C32H36N4O5S2 — CID 124529600

About 4-decoxy-N-[2-[2-(2-nitroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide

4-decoxy-N-[2-[2-(2-nitroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide (PubChem CID 124529600) has the molecular formula C32H36N4O5S2 and a molecular weight of 620.80 g/mol. Its IUPAC name is 4-decoxy-N-[2-[2-(2-nitroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide.

Molecular Properties

• Compound Name: 4-decoxy-N-[2-[2-(2-nitroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
• PubChem CID: 124529600
• Molecular Formula: C32H36N4O5S2
• Molecular Weight: 620.80 g/mol
• Exact Mass: 620.21
• IUPAC Name: 4-decoxy-N-[2-[2-(2-nitroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
• SMILES: CCCCCCCCCCOc1ccc(C(=O)Nc2ccc3nc(SCC(=O)Nc4ccccc4[N+](=O)[O-])sc3c2)cc1
• InChI: InChI=1S/C32H36N4O5S2/c1-2-3-4-5-6-7-8-11-20-41-25-17-14-23(15-18-25)31(38)33-24-16-19-27-29(21-24)43-32(35-27)42-22-30(37)34-26-12-9-10-13-28(26)36(39)40/h9-10,12-19,21H,2-8,11,20,22H2,1H3,(H,33,38)(H,34,37)
• InChIKey: QPRQFDFQXSCYMC-UHFFFAOYSA-N
• XLogP: 8.71
• TPSA: 123.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.80
LogP ≤ 5	8.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 4-decoxy-N-[2-[2-(2-nitroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide?

The IUPAC name of 4-decoxy-N-[2-[2-(2-nitroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide (CID 124529600) is 4-decoxy-N-[2-[2-(2-nitroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide.

What is the SMILES notation for 4-decoxy-N-[2-[2-(2-nitroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide?

The canonical SMILES for 4-decoxy-N-[2-[2-(2-nitroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide is CCCCCCCCCCOc1ccc(C(=O)Nc2ccc3nc(SCC(=O)Nc4ccccc4[N+](=O)[O-])sc3c2)cc1.

What is the InChIKey of 4-decoxy-N-[2-[2-(2-nitroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide?

The InChIKey is QPRQFDFQXSCYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O5S2/c1-2-3-4-5-6-7-8-11-20-41-25-17-14-23(15-18-25)31(38)33-24-16-19-27-29(21-24)43-32(35-27)42-22-30(37)34-26-12-9-10-13-28(26)36(39)40/h9-10,12-19,21H,2-8,11,20,22H2,1H3,(H,33,38)(H,34,37).

What are the key properties of 4-decoxy-N-[2-[2-(2-nitroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide?

4-decoxy-N-[2-[2-(2-nitroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide has a molecular weight of 620.80 g/mol, XLogP of 8.71, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-decoxy-N-[2-[2-(2-nitroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide is sourced from PubChem (CID 124529600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).