4-O-[7-[4-[2-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]acetyl]cyclohexanecarbonyl]oxy-2-(4-nitrophenyl)-1,3-benzothiazol-4-yl] 1-O-[4-(oxiran-2-ylmethoxymethoxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate

C56H54N2O18S — CID 153412740

About 4-O-[7-[4-[2-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]acetyl]cyclohexanecarbonyl]oxy-2-(4-nitrophenyl)-1,3-benzothiazol-4-yl] 1-O-[4-(oxiran-2-ylmethoxymethoxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate

4-O-[7-[4-[2-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]acetyl]cyclohexanecarbonyl]oxy-2-(4-nitrophenyl)-1,3-benzothiazol-4-yl] 1-O-[4-(oxiran-2-ylmethoxymethoxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate (PubChem CID 153412740) has the molecular formula C56H54N2O18S and a molecular weight of 1075.11 g/mol. Its IUPAC name is 4-O-[7-[4-[2-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]acetyl]cyclohexanecarbonyl]oxy-2-(4-nitrophenyl)-1,3-benzothiazol-4-yl] 1-O-[4-(oxiran-2-ylmethoxymethoxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate.

Molecular Properties

• Compound Name: 4-O-[7-[4-[2-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]acetyl]cyclohexanecarbonyl]oxy-2-(4-nitrophenyl)-1,3-benzothiazol-4-yl] 1-O-[4-(oxiran-2-ylmethoxymethoxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate
• PubChem CID: 153412740
• Molecular Formula: C56H54N2O18S
• Molecular Weight: 1075.11 g/mol
• Exact Mass: 1074.31
• IUPAC Name: 4-O-[7-[4-[2-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]acetyl]cyclohexanecarbonyl]oxy-2-(4-nitrophenyl)-1,3-benzothiazol-4-yl] 1-O-[4-(oxiran-2-ylmethoxymethoxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate
• SMILES: C=CC(=O)OCC(COc1ccc(CC(=O)C2CCC(C(=O)Oc3ccc(OC(=O)C4CCC(C(=O)Oc5ccc(C(=O)OCOCC6CO6)cc5)CC4)c4nc(-c5ccc([N+](=O)[O-])cc5)sc34)CC2)cc1)OC(=O)C=C
• InChI: InChI=1S/C56H54N2O18S/c1-3-48(60)71-31-44(73-49(61)4-2)30-69-41-21-5-33(6-22-41)27-45(59)34-7-9-38(10-8-34)56(65)76-47-26-25-46(50-51(47)77-52(57-50)35-15-19-40(20-16-35)58(66)67)75-55(64)39-13-11-37(12-14-39)54(63)74-42-23-17-36(18-24-42)53(62)72-32-68-28-43-29-70-43/h3-6,15-26,34,37-39,43-44H,1-2,7-14,27-32H2
• InChIKey: PVXFQAJEGMJFCH-UHFFFAOYSA-N
• XLogP: 8.45
• TPSA: 261.89 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 24
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1075.11
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-O-[7-[4-[2-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]acetyl]cyclohexanecarbonyl]oxy-2-(4-nitrophenyl)-1,3-benzothiazol-4-yl] 1-O-[4-(oxiran-2-ylmethoxymethoxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate?

The IUPAC name of 4-O-[7-[4-[2-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]acetyl]cyclohexanecarbonyl]oxy-2-(4-nitrophenyl)-1,3-benzothiazol-4-yl] 1-O-[4-(oxiran-2-ylmethoxymethoxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate (CID 153412740) is 4-O-[7-[4-[2-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]acetyl]cyclohexanecarbonyl]oxy-2-(4-nitrophenyl)-1,3-benzothiazol-4-yl] 1-O-[4-(oxiran-2-ylmethoxymethoxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate.

What is the SMILES notation for 4-O-[7-[4-[2-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]acetyl]cyclohexanecarbonyl]oxy-2-(4-nitrophenyl)-1,3-benzothiazol-4-yl] 1-O-[4-(oxiran-2-ylmethoxymethoxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate?

The canonical SMILES for 4-O-[7-[4-[2-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]acetyl]cyclohexanecarbonyl]oxy-2-(4-nitrophenyl)-1,3-benzothiazol-4-yl] 1-O-[4-(oxiran-2-ylmethoxymethoxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate is C=CC(=O)OCC(COc1ccc(CC(=O)C2CCC(C(=O)Oc3ccc(OC(=O)C4CCC(C(=O)Oc5ccc(C(=O)OCOCC6CO6)cc5)CC4)c4nc(-c5ccc([N+](=O)[O-])cc5)sc34)CC2)cc1)OC(=O)C=C.

What is the InChIKey of 4-O-[7-[4-[2-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]acetyl]cyclohexanecarbonyl]oxy-2-(4-nitrophenyl)-1,3-benzothiazol-4-yl] 1-O-[4-(oxiran-2-ylmethoxymethoxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate?

The InChIKey is PVXFQAJEGMJFCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H54N2O18S/c1-3-48(60)71-31-44(73-49(61)4-2)30-69-41-21-5-33(6-22-41)27-45(59)34-7-9-38(10-8-34)56(65)76-47-26-25-46(50-51(47)77-52(57-50)35-15-19-40(20-16-35)58(66)67)75-55(64)39-13-11-37(12-14-39)54(63)74-42-23-17-36(18-24-42)53(62)72-32-68-28-43-29-70-43/h3-6,15-26,34,37-39,43-44H,1-2,7-14,27-32H2.

What are the key properties of 4-O-[7-[4-[2-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]acetyl]cyclohexanecarbonyl]oxy-2-(4-nitrophenyl)-1,3-benzothiazol-4-yl] 1-O-[4-(oxiran-2-ylmethoxymethoxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate?

4-O-[7-[4-[2-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]acetyl]cyclohexanecarbonyl]oxy-2-(4-nitrophenyl)-1,3-benzothiazol-4-yl] 1-O-[4-(oxiran-2-ylmethoxymethoxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate has a molecular weight of 1075.11 g/mol, XLogP of 8.45, 24 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[7-[4-[2-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]acetyl]cyclohexanecarbonyl]oxy-2-(4-nitrophenyl)-1,3-benzothiazol-4-yl] 1-O-[4-(oxiran-2-ylmethoxymethoxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 153412740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).