N-cyclohexyl-2-[[6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide

C27H23N3O3S2 — CID 23767207

About N-cyclohexyl-2-[[6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide

N-cyclohexyl-2-[[6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide (PubChem CID 23767207) has the molecular formula C27H23N3O3S2 and a molecular weight of 501.63 g/mol. Its IUPAC name is N-cyclohexyl-2-[[6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-cyclohexyl-2-[[6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide
• PubChem CID: 23767207
• Molecular Formula: C27H23N3O3S2
• Molecular Weight: 501.63 g/mol
• Exact Mass: 501.12
• IUPAC Name: N-cyclohexyl-2-[[6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide
• SMILES: O=C(CSc1nc2ccc(N3C(=O)c4cccc5cccc(c45)C3=O)cc2s1)NC1CCCCC1
• InChI: InChI=1S/C27H23N3O3S2/c31-23(28-17-8-2-1-3-9-17)15-34-27-29-21-13-12-18(14-22(21)35-27)30-25(32)19-10-4-6-16-7-5-11-20(24(16)19)26(30)33/h4-7,10-14,17H,1-3,8-9,15H2,(H,28,31)
• InChIKey: XXUXRFPQLPAURJ-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 79.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.63
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[[6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide?

The IUPAC name of N-cyclohexyl-2-[[6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide (CID 23767207) is N-cyclohexyl-2-[[6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide.

What is the SMILES notation for N-cyclohexyl-2-[[6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide?

The canonical SMILES for N-cyclohexyl-2-[[6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide is O=C(CSc1nc2ccc(N3C(=O)c4cccc5cccc(c45)C3=O)cc2s1)NC1CCCCC1.

What is the InChIKey of N-cyclohexyl-2-[[6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide?

The InChIKey is XXUXRFPQLPAURJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O3S2/c31-23(28-17-8-2-1-3-9-17)15-34-27-29-21-13-12-18(14-22(21)35-27)30-25(32)19-10-4-6-16-7-5-11-20(24(16)19)26(30)33/h4-7,10-14,17H,1-3,8-9,15H2,(H,28,31).

What are the key properties of N-cyclohexyl-2-[[6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide?

N-cyclohexyl-2-[[6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide has a molecular weight of 501.63 g/mol, XLogP of 5.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-2-[[6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 23767207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).