N-(1,2-dihydroacenaphthylen-5-yl)-2-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide

C29H19N3O3S2 — CID 3999142

About N-(1,2-dihydroacenaphthylen-5-yl)-2-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide

N-(1,2-dihydroacenaphthylen-5-yl)-2-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide (PubChem CID 3999142) has the molecular formula C29H19N3O3S2 and a molecular weight of 521.62 g/mol. Its IUPAC name is N-(1,2-dihydroacenaphthylen-5-yl)-2-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(1,2-dihydroacenaphthylen-5-yl)-2-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide
• PubChem CID: 3999142
• Molecular Formula: C29H19N3O3S2
• Molecular Weight: 521.62 g/mol
• Exact Mass: 521.09
• IUPAC Name: N-(1,2-dihydroacenaphthylen-5-yl)-2-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide
• SMILES: O=C(CSc1nc2ccc(N3C(=O)c4ccccc4C3=O)cc2s1)Nc1ccc2c3c(cccc13)CC2
• InChI: InChI=1S/C29H19N3O3S2/c33-25(30-22-12-10-17-9-8-16-4-3-7-21(22)26(16)17)15-36-29-31-23-13-11-18(14-24(23)37-29)32-27(34)19-5-1-2-6-20(19)28(32)35/h1-7,10-14H,8-9,15H2,(H,30,33)
• InChIKey: QIFXXEPZWPVVNG-UHFFFAOYSA-N
• XLogP: 6.08
• 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	521.62
LogP ≤ 5	6.08
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-(1,2-dihydroacenaphthylen-5-yl)-2-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide?

The IUPAC name of N-(1,2-dihydroacenaphthylen-5-yl)-2-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide (CID 3999142) is N-(1,2-dihydroacenaphthylen-5-yl)-2-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(1,2-dihydroacenaphthylen-5-yl)-2-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide?

The canonical SMILES for N-(1,2-dihydroacenaphthylen-5-yl)-2-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide is O=C(CSc1nc2ccc(N3C(=O)c4ccccc4C3=O)cc2s1)Nc1ccc2c3c(cccc13)CC2.

What is the InChIKey of N-(1,2-dihydroacenaphthylen-5-yl)-2-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide?

The InChIKey is QIFXXEPZWPVVNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19N3O3S2/c33-25(30-22-12-10-17-9-8-16-4-3-7-21(22)26(16)17)15-36-29-31-23-13-11-18(14-24(23)37-29)32-27(34)19-5-1-2-6-20(19)28(32)35/h1-7,10-14H,8-9,15H2,(H,30,33).

What are the key properties of N-(1,2-dihydroacenaphthylen-5-yl)-2-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide?

N-(1,2-dihydroacenaphthylen-5-yl)-2-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide has a molecular weight of 521.62 g/mol, XLogP of 6.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,2-dihydroacenaphthylen-5-yl)-2-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 3999142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).