[2-[(Z)-3-(1,3-benzothiazol-2-ylamino)-2-methylbut-1-enyl]-4-(4-propylcyclohexyl)phenyl] 4-[5,6-di(prop-2-enoyloxy)hexoxy]benzoate

C46H54N2O7S — CID 145312768

About [2-[(Z)-3-(1,3-benzothiazol-2-ylamino)-2-methylbut-1-enyl]-4-(4-propylcyclohexyl)phenyl] 4-[5,6-di(prop-2-enoyloxy)hexoxy]benzoate

[2-[(Z)-3-(1,3-benzothiazol-2-ylamino)-2-methylbut-1-enyl]-4-(4-propylcyclohexyl)phenyl] 4-[5,6-di(prop-2-enoyloxy)hexoxy]benzoate (PubChem CID 145312768) has the molecular formula C46H54N2O7S and a molecular weight of 779.01 g/mol. Its IUPAC name is [2-[(Z)-3-(1,3-benzothiazol-2-ylamino)-2-methylbut-1-enyl]-4-(4-propylcyclohexyl)phenyl] 4-[5,6-di(prop-2-enoyloxy)hexoxy]benzoate.

Molecular Properties

• Compound Name: [2-[(Z)-3-(1,3-benzothiazol-2-ylamino)-2-methylbut-1-enyl]-4-(4-propylcyclohexyl)phenyl] 4-[5,6-di(prop-2-enoyloxy)hexoxy]benzoate
• PubChem CID: 145312768
• Molecular Formula: C46H54N2O7S
• Molecular Weight: 779.01 g/mol
• Exact Mass: 778.37
• IUPAC Name: [2-[(Z)-3-(1,3-benzothiazol-2-ylamino)-2-methylbut-1-enyl]-4-(4-propylcyclohexyl)phenyl] 4-[5,6-di(prop-2-enoyloxy)hexoxy]benzoate
• SMILES: C=CC(=O)OCC(CCCCOc1ccc(C(=O)Oc2ccc(C3CCC(CCC)CC3)cc2/C=C(/C)C(C)Nc2nc3ccccc3s2)cc1)OC(=O)C=C
• InChI: InChI=1S/C46H54N2O7S/c1-6-13-33-17-19-34(20-18-33)36-23-26-41(37(29-36)28-31(4)32(5)47-46-48-40-15-9-10-16-42(40)56-46)55-45(51)35-21-24-38(25-22-35)52-27-12-11-14-39(54-44(50)8-3)30-53-43(49)7-2/h7-10,15-16,21-26,28-29,32-34,39H,2-3,6,11-14,17-20,27,30H2,1,4-5H3,(H,47,48)/b31-28-
• InChIKey: UPIVHAKHEIRQSA-PNOGMODKSA-N
• XLogP: 10.87
• TPSA: 113.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.01
LogP ≤ 5	10.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 [2-[(Z)-3-(1,3-benzothiazol-2-ylamino)-2-methylbut-1-enyl]-4-(4-propylcyclohexyl)phenyl] 4-[5,6-di(prop-2-enoyloxy)hexoxy]benzoate?

The IUPAC name of [2-[(Z)-3-(1,3-benzothiazol-2-ylamino)-2-methylbut-1-enyl]-4-(4-propylcyclohexyl)phenyl] 4-[5,6-di(prop-2-enoyloxy)hexoxy]benzoate (CID 145312768) is [2-[(Z)-3-(1,3-benzothiazol-2-ylamino)-2-methylbut-1-enyl]-4-(4-propylcyclohexyl)phenyl] 4-[5,6-di(prop-2-enoyloxy)hexoxy]benzoate.

What is the SMILES notation for [2-[(Z)-3-(1,3-benzothiazol-2-ylamino)-2-methylbut-1-enyl]-4-(4-propylcyclohexyl)phenyl] 4-[5,6-di(prop-2-enoyloxy)hexoxy]benzoate?

The canonical SMILES for [2-[(Z)-3-(1,3-benzothiazol-2-ylamino)-2-methylbut-1-enyl]-4-(4-propylcyclohexyl)phenyl] 4-[5,6-di(prop-2-enoyloxy)hexoxy]benzoate is C=CC(=O)OCC(CCCCOc1ccc(C(=O)Oc2ccc(C3CCC(CCC)CC3)cc2/C=C(/C)C(C)Nc2nc3ccccc3s2)cc1)OC(=O)C=C.

What is the InChIKey of [2-[(Z)-3-(1,3-benzothiazol-2-ylamino)-2-methylbut-1-enyl]-4-(4-propylcyclohexyl)phenyl] 4-[5,6-di(prop-2-enoyloxy)hexoxy]benzoate?

The InChIKey is UPIVHAKHEIRQSA-PNOGMODKSA-N. The full InChI is InChI=1S/C46H54N2O7S/c1-6-13-33-17-19-34(20-18-33)36-23-26-41(37(29-36)28-31(4)32(5)47-46-48-40-15-9-10-16-42(40)56-46)55-45(51)35-21-24-38(25-22-35)52-27-12-11-14-39(54-44(50)8-3)30-53-43(49)7-2/h7-10,15-16,21-26,28-29,32-34,39H,2-3,6,11-14,17-20,27,30H2,1,4-5H3,(H,47,48)/b31-28-.

What are the key properties of [2-[(Z)-3-(1,3-benzothiazol-2-ylamino)-2-methylbut-1-enyl]-4-(4-propylcyclohexyl)phenyl] 4-[5,6-di(prop-2-enoyloxy)hexoxy]benzoate?

[2-[(Z)-3-(1,3-benzothiazol-2-ylamino)-2-methylbut-1-enyl]-4-(4-propylcyclohexyl)phenyl] 4-[5,6-di(prop-2-enoyloxy)hexoxy]benzoate has a molecular weight of 779.01 g/mol, XLogP of 10.87, 20 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(Z)-3-(1,3-benzothiazol-2-ylamino)-2-methylbut-1-enyl]-4-(4-propylcyclohexyl)phenyl] 4-[5,6-di(prop-2-enoyloxy)hexoxy]benzoate is sourced from PubChem (CID 145312768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).