(2S,4aR,8aR)-2-[4-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-3-nitrophenyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one

C23H24N4O4S2 — CID 124908068

About (2S,4aR,8aR)-2-[4-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-3-nitrophenyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one

(2S,4aR,8aR)-2-[4-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-3-nitrophenyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one (PubChem CID 124908068) has the molecular formula C23H24N4O4S2 and a molecular weight of 484.60 g/mol. Its IUPAC name is (2S,4aR,8aR)-2-[4-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-3-nitrophenyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one.

Molecular Properties

• Compound Name: (2S,4aR,8aR)-2-[4-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-3-nitrophenyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
• PubChem CID: 124908068
• Molecular Formula: C23H24N4O4S2
• Molecular Weight: 484.60 g/mol
• Exact Mass: 484.12
• IUPAC Name: (2S,4aR,8aR)-2-[4-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-3-nitrophenyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
• SMILES: CCOc1ccc2nc(Sc3ccc([C@@H]4NC(=O)[C@@H]5CCCC[C@H]5N4)cc3[N+](=O)[O-])sc2c1
• InChI: InChI=1S/C23H24N4O4S2/c1-2-31-14-8-9-17-20(12-14)33-23(25-17)32-19-10-7-13(11-18(19)27(29)30)21-24-16-6-4-3-5-15(16)22(28)26-21/h7-12,15-16,21,24H,2-6H2,1H3,(H,26,28)/t15-,16-,21+/m1/s1
• InChIKey: JLCWXXGKLDNDHR-ZOCZFRKYSA-N
• XLogP: 5.03
• TPSA: 106.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.60
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4aR,8aR)-2-[4-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-3-nitrophenyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?

The IUPAC name of (2S,4aR,8aR)-2-[4-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-3-nitrophenyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one (CID 124908068) is (2S,4aR,8aR)-2-[4-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-3-nitrophenyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one.

What is the SMILES notation for (2S,4aR,8aR)-2-[4-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-3-nitrophenyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?

The canonical SMILES for (2S,4aR,8aR)-2-[4-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-3-nitrophenyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one is CCOc1ccc2nc(Sc3ccc([C@@H]4NC(=O)[C@@H]5CCCC[C@H]5N4)cc3[N+](=O)[O-])sc2c1.

What is the InChIKey of (2S,4aR,8aR)-2-[4-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-3-nitrophenyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?

The InChIKey is JLCWXXGKLDNDHR-ZOCZFRKYSA-N. The full InChI is InChI=1S/C23H24N4O4S2/c1-2-31-14-8-9-17-20(12-14)33-23(25-17)32-19-10-7-13(11-18(19)27(29)30)21-24-16-6-4-3-5-15(16)22(28)26-21/h7-12,15-16,21,24H,2-6H2,1H3,(H,26,28)/t15-,16-,21+/m1/s1.

What are the key properties of (2S,4aR,8aR)-2-[4-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-3-nitrophenyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?

(2S,4aR,8aR)-2-[4-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-3-nitrophenyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one has a molecular weight of 484.60 g/mol, XLogP of 5.03, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4aR,8aR)-2-[4-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-3-nitrophenyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one is sourced from PubChem (CID 124908068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).