N-(3-chloro-4-methylphenyl)-2-[[6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide

C28H18ClN3O3S2 — CID 124530120

About N-(3-chloro-4-methylphenyl)-2-[[6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide

N-(3-chloro-4-methylphenyl)-2-[[6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide (PubChem CID 124530120) has the molecular formula C28H18ClN3O3S2 and a molecular weight of 544.06 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2-[[6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-methylphenyl)-2-[[6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide
• PubChem CID: 124530120
• Molecular Formula: C28H18ClN3O3S2
• Molecular Weight: 544.06 g/mol
• Exact Mass: 543.05
• IUPAC Name: N-(3-chloro-4-methylphenyl)-2-[[6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide
• SMILES: Cc1ccc(NC(=O)CSc2nc3ccc(N4C(=O)c5cccc6cccc(c56)C4=O)cc3s2)cc1Cl
• InChI: InChI=1S/C28H18ClN3O3S2/c1-15-8-9-17(12-21(15)29)30-24(33)14-36-28-31-22-11-10-18(13-23(22)37-28)32-26(34)19-6-2-4-16-5-3-7-20(25(16)19)27(32)35/h2-13H,14H2,1H3,(H,30,33)
• InChIKey: HBOFJXCUXOWORF-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 79.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.06
LogP ≤ 5	6.94
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-(3-chloro-4-methylphenyl)-2-[[6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide?

The IUPAC name of N-(3-chloro-4-methylphenyl)-2-[[6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide (CID 124530120) is N-(3-chloro-4-methylphenyl)-2-[[6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(3-chloro-4-methylphenyl)-2-[[6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide?

The canonical SMILES for N-(3-chloro-4-methylphenyl)-2-[[6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide is Cc1ccc(NC(=O)CSc2nc3ccc(N4C(=O)c5cccc6cccc(c56)C4=O)cc3s2)cc1Cl.

What is the InChIKey of N-(3-chloro-4-methylphenyl)-2-[[6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide?

The InChIKey is HBOFJXCUXOWORF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18ClN3O3S2/c1-15-8-9-17(12-21(15)29)30-24(33)14-36-28-31-22-11-10-18(13-23(22)37-28)32-26(34)19-6-2-4-16-5-3-7-20(25(16)19)27(32)35/h2-13H,14H2,1H3,(H,30,33).

What are the key properties of N-(3-chloro-4-methylphenyl)-2-[[6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide?

N-(3-chloro-4-methylphenyl)-2-[[6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide has a molecular weight of 544.06 g/mol, XLogP of 6.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-methylphenyl)-2-[[6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 124530120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).