4-O-[4-hydroxy-2-(4-nitrophenyl)-1,3-benzothiazol-7-yl] 1-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate

C31H26N2O10S — CID 134170099

About 4-O-[4-hydroxy-2-(4-nitrophenyl)-1,3-benzothiazol-7-yl] 1-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate

4-O-[4-hydroxy-2-(4-nitrophenyl)-1,3-benzothiazol-7-yl] 1-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate (PubChem CID 134170099) has the molecular formula C31H26N2O10S and a molecular weight of 618.62 g/mol. Its IUPAC name is 4-O-[4-hydroxy-2-(4-nitrophenyl)-1,3-benzothiazol-7-yl] 1-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate.

Molecular Properties

• Compound Name: 4-O-[4-hydroxy-2-(4-nitrophenyl)-1,3-benzothiazol-7-yl] 1-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate
• PubChem CID: 134170099
• Molecular Formula: C31H26N2O10S
• Molecular Weight: 618.62 g/mol
• Exact Mass: 618.13
• IUPAC Name: 4-O-[4-hydroxy-2-(4-nitrophenyl)-1,3-benzothiazol-7-yl] 1-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate
• SMILES: C=CC(=O)OCOc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(O)c4nc(-c5ccc([N+](=O)[O-])cc5)sc34)CC2)cc1
• InChI: InChI=1S/C31H26N2O10S/c1-2-26(35)41-17-40-22-11-13-23(14-12-22)42-30(36)19-3-5-20(6-4-19)31(37)43-25-16-15-24(34)27-28(25)44-29(32-27)18-7-9-21(10-8-18)33(38)39/h2,7-16,19-20,34H,1,3-6,17H2
• InChIKey: PUTOJOJUOOYJDA-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 164.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	618.62
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-O-[4-hydroxy-2-(4-nitrophenyl)-1,3-benzothiazol-7-yl] 1-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate?

The IUPAC name of 4-O-[4-hydroxy-2-(4-nitrophenyl)-1,3-benzothiazol-7-yl] 1-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate (CID 134170099) is 4-O-[4-hydroxy-2-(4-nitrophenyl)-1,3-benzothiazol-7-yl] 1-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate.

What is the SMILES notation for 4-O-[4-hydroxy-2-(4-nitrophenyl)-1,3-benzothiazol-7-yl] 1-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate?

The canonical SMILES for 4-O-[4-hydroxy-2-(4-nitrophenyl)-1,3-benzothiazol-7-yl] 1-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate is C=CC(=O)OCOc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(O)c4nc(-c5ccc([N+](=O)[O-])cc5)sc34)CC2)cc1.

What is the InChIKey of 4-O-[4-hydroxy-2-(4-nitrophenyl)-1,3-benzothiazol-7-yl] 1-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate?

The InChIKey is PUTOJOJUOOYJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N2O10S/c1-2-26(35)41-17-40-22-11-13-23(14-12-22)42-30(36)19-3-5-20(6-4-19)31(37)43-25-16-15-24(34)27-28(25)44-29(32-27)18-7-9-21(10-8-18)33(38)39/h2,7-16,19-20,34H,1,3-6,17H2.

What are the key properties of 4-O-[4-hydroxy-2-(4-nitrophenyl)-1,3-benzothiazol-7-yl] 1-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate?

4-O-[4-hydroxy-2-(4-nitrophenyl)-1,3-benzothiazol-7-yl] 1-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate has a molecular weight of 618.62 g/mol, XLogP of 5.96, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[4-hydroxy-2-(4-nitrophenyl)-1,3-benzothiazol-7-yl] 1-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 134170099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).