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]-N-(4-propan-2-ylphenyl)acetamide

C27H25N3O3S2 — CID 126344051

About 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]-N-(4-propan-2-ylphenyl)acetamide

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]-N-(4-propan-2-ylphenyl)acetamide (PubChem CID 126344051) has the molecular formula C27H25N3O3S2 and a molecular weight of 503.65 g/mol. Its IUPAC name is 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]-N-(4-propan-2-ylphenyl)acetamide.

Molecular Properties

• Compound Name: 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]-N-(4-propan-2-ylphenyl)acetamide
• PubChem CID: 126344051
• Molecular Formula: C27H25N3O3S2
• Molecular Weight: 503.65 g/mol
• Exact Mass: 503.13
• IUPAC Name: 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]-N-(4-propan-2-ylphenyl)acetamide
• SMILES: CC(C)c1ccc(NC(=O)CSc2nc3ccc(N4C(=O)[C@@H]5[C@H](C4=O)[C@H]4C=C[C@H]5C4)cc3s2)cc1
• InChI: InChI=1S/C27H25N3O3S2/c1-14(2)15-5-7-18(8-6-15)28-22(31)13-34-27-29-20-10-9-19(12-21(20)35-27)30-25(32)23-16-3-4-17(11-16)24(23)26(30)33/h3-10,12,14,16-17,23-24H,11,13H2,1-2H3,(H,28,31)/t16-,17-,23-,24+/m0/s1
• InChIKey: ZKVXEEPTCVZMMG-WDIJOQRFSA-N
• XLogP: 5.46
• TPSA: 79.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.65
LogP ≤ 5	5.46
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 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]-N-(4-propan-2-ylphenyl)acetamide?

The IUPAC name of 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]-N-(4-propan-2-ylphenyl)acetamide (CID 126344051) is 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]-N-(4-propan-2-ylphenyl)acetamide.

What is the SMILES notation for 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]-N-(4-propan-2-ylphenyl)acetamide?

The canonical SMILES for 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]-N-(4-propan-2-ylphenyl)acetamide is CC(C)c1ccc(NC(=O)CSc2nc3ccc(N4C(=O)[C@@H]5[C@H](C4=O)[C@H]4C=C[C@H]5C4)cc3s2)cc1.

What is the InChIKey of 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]-N-(4-propan-2-ylphenyl)acetamide?

The InChIKey is ZKVXEEPTCVZMMG-WDIJOQRFSA-N. The full InChI is InChI=1S/C27H25N3O3S2/c1-14(2)15-5-7-18(8-6-15)28-22(31)13-34-27-29-20-10-9-19(12-21(20)35-27)30-25(32)23-16-3-4-17(11-16)24(23)26(30)33/h3-10,12,14,16-17,23-24H,11,13H2,1-2H3,(H,28,31)/t16-,17-,23-,24+/m0/s1.

What are the key properties of 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]-N-(4-propan-2-ylphenyl)acetamide?

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]-N-(4-propan-2-ylphenyl)acetamide has a molecular weight of 503.65 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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]-N-(4-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 126344051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).