1,3-benzothiazol-2-amine;[2-methanimidoyl-4-(4-propylcyclohexyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate

C39H47N3O5S — CID 145123365

About 1,3-benzothiazol-2-amine;[2-methanimidoyl-4-(4-propylcyclohexyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate

1,3-benzothiazol-2-amine;[2-methanimidoyl-4-(4-propylcyclohexyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate (PubChem CID 145123365) has the molecular formula C39H47N3O5S and a molecular weight of 669.89 g/mol. Its IUPAC name is 1,3-benzothiazol-2-amine;[2-methanimidoyl-4-(4-propylcyclohexyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate.

Molecular Properties

• Compound Name: 1,3-benzothiazol-2-amine;[2-methanimidoyl-4-(4-propylcyclohexyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
• PubChem CID: 145123365
• Molecular Formula: C39H47N3O5S
• Molecular Weight: 669.89 g/mol
• Exact Mass: 669.32
• IUPAC Name: 1,3-benzothiazol-2-amine;[2-methanimidoyl-4-(4-propylcyclohexyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
• SMILES: Nc1nc2ccccc2s1.[H]/N=C/c1cc(C2CCC(CCC)CC2)ccc1OC(=O)c1ccc(OCCCCCCOC(=O)C=C)cc1
• InChI: InChI=1S/C32H41NO5.C7H6N2S/c1-3-9-24-10-12-25(13-11-24)27-16-19-30(28(22-27)23-33)38-32(35)26-14-17-29(18-15-26)36-20-7-5-6-8-21-37-31(34)4-2;8-7-9-5-3-1-2-4-6(5)10-7/h4,14-19,22-25,33H,2-3,5-13,20-21H2,1H3;1-4H,(H2,8,9)/b33-23+
• InChIKey: RWNDIJMAGZNWGV-QVXZZZNXSA-N
• XLogP: 9.52
• TPSA: 124.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.89
LogP ≤ 5	9.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-amine;[2-methanimidoyl-4-(4-propylcyclohexyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?

The IUPAC name of 1,3-benzothiazol-2-amine;[2-methanimidoyl-4-(4-propylcyclohexyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate (CID 145123365) is 1,3-benzothiazol-2-amine;[2-methanimidoyl-4-(4-propylcyclohexyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate.

What is the SMILES notation for 1,3-benzothiazol-2-amine;[2-methanimidoyl-4-(4-propylcyclohexyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?

The canonical SMILES for 1,3-benzothiazol-2-amine;[2-methanimidoyl-4-(4-propylcyclohexyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate is Nc1nc2ccccc2s1.[H]/N=C/c1cc(C2CCC(CCC)CC2)ccc1OC(=O)c1ccc(OCCCCCCOC(=O)C=C)cc1.

What is the InChIKey of 1,3-benzothiazol-2-amine;[2-methanimidoyl-4-(4-propylcyclohexyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?

The InChIKey is RWNDIJMAGZNWGV-QVXZZZNXSA-N. The full InChI is InChI=1S/C32H41NO5.C7H6N2S/c1-3-9-24-10-12-25(13-11-24)27-16-19-30(28(22-27)23-33)38-32(35)26-14-17-29(18-15-26)36-20-7-5-6-8-21-37-31(34)4-2;8-7-9-5-3-1-2-4-6(5)10-7/h4,14-19,22-25,33H,2-3,5-13,20-21H2,1H3;1-4H,(H2,8,9)/b33-23+;.

What are the key properties of 1,3-benzothiazol-2-amine;[2-methanimidoyl-4-(4-propylcyclohexyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?

1,3-benzothiazol-2-amine;[2-methanimidoyl-4-(4-propylcyclohexyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate has a molecular weight of 669.89 g/mol, XLogP of 9.52, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-benzothiazol-2-amine;[2-methanimidoyl-4-(4-propylcyclohexyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate is sourced from PubChem (CID 145123365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).