N-(1,2-dihydroacenaphthylen-5-yl)-2-[[6-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-1,3-benzothiazol-2-yl]sulfanyl]acetamide

C30H23N3O3S2 — CID 126342826

About N-(1,2-dihydroacenaphthylen-5-yl)-2-[[6-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-1,3-benzothiazol-2-yl]sulfanyl]acetamide

N-(1,2-dihydroacenaphthylen-5-yl)-2-[[6-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-1,3-benzothiazol-2-yl]sulfanyl]acetamide (PubChem CID 126342826) has the molecular formula C30H23N3O3S2 and a molecular weight of 537.67 g/mol. Its IUPAC name is N-(1,2-dihydroacenaphthylen-5-yl)-2-[[6-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-1,3-benzothiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(1,2-dihydroacenaphthylen-5-yl)-2-[[6-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-1,3-benzothiazol-2-yl]sulfanyl]acetamide
• PubChem CID: 126342826
• Molecular Formula: C30H23N3O3S2
• Molecular Weight: 537.67 g/mol
• Exact Mass: 537.12
• IUPAC Name: N-(1,2-dihydroacenaphthylen-5-yl)-2-[[6-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-1,3-benzothiazol-2-yl]sulfanyl]acetamide
• SMILES: O=C(CSc1nc2ccc(N3C(=O)[C@@H]4[C@H](C3=O)[C@H]3C=C[C@H]4C3)cc2s1)Nc1ccc2c3c(cccc13)CC2
• InChI: InChI=1S/C30H23N3O3S2/c34-24(31-21-10-8-16-5-4-15-2-1-3-20(21)25(15)16)14-37-30-32-22-11-9-19(13-23(22)38-30)33-28(35)26-17-6-7-18(12-17)27(26)29(33)36/h1-3,6-11,13,17-18,26-27H,4-5,12,14H2,(H,31,34)/t17-,18-,26-,27+/m0/s1
• InChIKey: PGPOFFUXAIFFBB-NNMFVCILSA-N
• XLogP: 5.59
• TPSA: 79.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.67
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(1,2-dihydroacenaphthylen-5-yl)-2-[[6-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-1,3-benzothiazol-2-yl]sulfanyl]acetamide?

The IUPAC name of N-(1,2-dihydroacenaphthylen-5-yl)-2-[[6-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-1,3-benzothiazol-2-yl]sulfanyl]acetamide (CID 126342826) is N-(1,2-dihydroacenaphthylen-5-yl)-2-[[6-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-1,3-benzothiazol-2-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(1,2-dihydroacenaphthylen-5-yl)-2-[[6-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-1,3-benzothiazol-2-yl]sulfanyl]acetamide?

The canonical SMILES for N-(1,2-dihydroacenaphthylen-5-yl)-2-[[6-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-1,3-benzothiazol-2-yl]sulfanyl]acetamide is O=C(CSc1nc2ccc(N3C(=O)[C@@H]4[C@H](C3=O)[C@H]3C=C[C@H]4C3)cc2s1)Nc1ccc2c3c(cccc13)CC2.

What is the InChIKey of N-(1,2-dihydroacenaphthylen-5-yl)-2-[[6-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-1,3-benzothiazol-2-yl]sulfanyl]acetamide?

The InChIKey is PGPOFFUXAIFFBB-NNMFVCILSA-N. The full InChI is InChI=1S/C30H23N3O3S2/c34-24(31-21-10-8-16-5-4-15-2-1-3-20(21)25(15)16)14-37-30-32-22-11-9-19(13-23(22)38-30)33-28(35)26-17-6-7-18(12-17)27(26)29(33)36/h1-3,6-11,13,17-18,26-27H,4-5,12,14H2,(H,31,34)/t17-,18-,26-,27+/m0/s1.

What are the key properties of N-(1,2-dihydroacenaphthylen-5-yl)-2-[[6-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-1,3-benzothiazol-2-yl]sulfanyl]acetamide?

N-(1,2-dihydroacenaphthylen-5-yl)-2-[[6-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-1,3-benzothiazol-2-yl]sulfanyl]acetamide has a molecular weight of 537.67 g/mol, XLogP of 5.59, 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-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-1,3-benzothiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 126342826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).