4-O-(4-formyloxy-2-thiophen-2-yl-1,3-benzothiazol-7-yl) 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate

C35H35NO9S2 — CID 139481998

About 4-O-(4-formyloxy-2-thiophen-2-yl-1,3-benzothiazol-7-yl) 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate

4-O-(4-formyloxy-2-thiophen-2-yl-1,3-benzothiazol-7-yl) 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate (PubChem CID 139481998) has the molecular formula C35H35NO9S2 and a molecular weight of 677.80 g/mol. Its IUPAC name is 4-O-(4-formyloxy-2-thiophen-2-yl-1,3-benzothiazol-7-yl) 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate.

Molecular Properties

• Compound Name: 4-O-(4-formyloxy-2-thiophen-2-yl-1,3-benzothiazol-7-yl) 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate
• PubChem CID: 139481998
• Molecular Formula: C35H35NO9S2
• Molecular Weight: 677.80 g/mol
• Exact Mass: 677.18
• IUPAC Name: 4-O-(4-formyloxy-2-thiophen-2-yl-1,3-benzothiazol-7-yl) 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate
• SMILES: C=CC(=O)OCCCCCCOc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(OC=O)c4nc(-c5cccs5)sc34)CC2)cc1
• InChI: InChI=1S/C35H35NO9S2/c1-2-30(38)42-20-6-4-3-5-19-41-25-13-15-26(16-14-25)44-34(39)23-9-11-24(12-10-23)35(40)45-28-18-17-27(43-22-37)31-32(28)47-33(36-31)29-8-7-21-46-29/h2,7-8,13-18,21-24H,1,3-6,9-12,19-20H2
• InChIKey: JGKQBBCTLNPXST-UHFFFAOYSA-N
• XLogP: 7.55
• TPSA: 127.32 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	677.80
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 4-O-(4-formyloxy-2-thiophen-2-yl-1,3-benzothiazol-7-yl) 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate?

The IUPAC name of 4-O-(4-formyloxy-2-thiophen-2-yl-1,3-benzothiazol-7-yl) 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate (CID 139481998) is 4-O-(4-formyloxy-2-thiophen-2-yl-1,3-benzothiazol-7-yl) 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate.

What is the SMILES notation for 4-O-(4-formyloxy-2-thiophen-2-yl-1,3-benzothiazol-7-yl) 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate?

The canonical SMILES for 4-O-(4-formyloxy-2-thiophen-2-yl-1,3-benzothiazol-7-yl) 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate is C=CC(=O)OCCCCCCOc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(OC=O)c4nc(-c5cccs5)sc34)CC2)cc1.

What is the InChIKey of 4-O-(4-formyloxy-2-thiophen-2-yl-1,3-benzothiazol-7-yl) 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate?

The InChIKey is JGKQBBCTLNPXST-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35NO9S2/c1-2-30(38)42-20-6-4-3-5-19-41-25-13-15-26(16-14-25)44-34(39)23-9-11-24(12-10-23)35(40)45-28-18-17-27(43-22-37)31-32(28)47-33(36-31)29-8-7-21-46-29/h2,7-8,13-18,21-24H,1,3-6,9-12,19-20H2.

What are the key properties of 4-O-(4-formyloxy-2-thiophen-2-yl-1,3-benzothiazol-7-yl) 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate?

4-O-(4-formyloxy-2-thiophen-2-yl-1,3-benzothiazol-7-yl) 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate has a molecular weight of 677.80 g/mol, XLogP of 7.55, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-(4-formyloxy-2-thiophen-2-yl-1,3-benzothiazol-7-yl) 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 139481998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).