(3R)-5-cyano-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methylhex-5-enamide

C68H76N12O8S4 — CID 139050637

About (3R)-5-cyano-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methylhex-5-enamide

(3R)-5-cyano-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methylhex-5-enamide (PubChem CID 139050637) has the molecular formula C68H76N12O8S4 and a molecular weight of 1317.70 g/mol. Its IUPAC name is (3R)-5-cyano-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methylhex-5-enamide.

Molecular Properties

• Compound Name: (3R)-5-cyano-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methylhex-5-enamide
• PubChem CID: 139050637
• Molecular Formula: C68H76N12O8S4
• Molecular Weight: 1317.70 g/mol
• Exact Mass: 1316.48
• IUPAC Name: (3R)-5-cyano-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methylhex-5-enamide
• SMILES: C=C(C#N)C[C@@H](C)CC(=O)Nc1nc2ccc(OCC)cc2s1.C=C(C#N)C[C@@H](C)CC(=O)Nc1nc2ccc(OCC)cc2s1.C=C(C#N)C[C@@H](C)CC(=O)Nc1nc2ccc(OCC)cc2s1.C=C(C#N)C[C@@H](C)CC(=O)Nc1nc2ccc(OCC)cc2s1
• InChI: InChI=1S/4C17H19N3O2S/c4*1-4-22-13-5-6-14-15(9-13)23-17(19-14)20-16(21)8-11(2)7-12(3)10-18/h4*5-6,9,11H,3-4,7-8H2,1-2H3,(H,19,20,21)/t4*11-/m1111/s1
• InChIKey: RKUFQUIFHOQNNZ-YGQJJGFNSA-N
• XLogP: 16.52
• TPSA: 300.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 28
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1317.70
LogP ≤ 5	16.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-5-cyano-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methylhex-5-enamide?

The IUPAC name of (3R)-5-cyano-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methylhex-5-enamide (CID 139050637) is (3R)-5-cyano-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methylhex-5-enamide.

What is the SMILES notation for (3R)-5-cyano-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methylhex-5-enamide?

The canonical SMILES for (3R)-5-cyano-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methylhex-5-enamide is C=C(C#N)C[C@@H](C)CC(=O)Nc1nc2ccc(OCC)cc2s1.C=C(C#N)C[C@@H](C)CC(=O)Nc1nc2ccc(OCC)cc2s1.C=C(C#N)C[C@@H](C)CC(=O)Nc1nc2ccc(OCC)cc2s1.C=C(C#N)C[C@@H](C)CC(=O)Nc1nc2ccc(OCC)cc2s1.

What is the InChIKey of (3R)-5-cyano-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methylhex-5-enamide?

The InChIKey is RKUFQUIFHOQNNZ-YGQJJGFNSA-N. The full InChI is InChI=1S/4C17H19N3O2S/c4*1-4-22-13-5-6-14-15(9-13)23-17(19-14)20-16(21)8-11(2)7-12(3)10-18/h4*5-6,9,11H,3-4,7-8H2,1-2H3,(H,19,20,21)/t4*11-/m1111/s1.

What are the key properties of (3R)-5-cyano-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methylhex-5-enamide?

(3R)-5-cyano-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methylhex-5-enamide has a molecular weight of 1317.70 g/mol, XLogP of 16.52, 28 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-5-cyano-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methylhex-5-enamide is sourced from PubChem (CID 139050637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).