4,7-dimethoxy-2-(4-propylphenyl)-1,3-benzothiazole;ethene;6-(4-ethenylphenoxy)hexyl prop-2-enoate;4-propylbenzaldehyde

C47H57NO6S — CID 145121782

About 4,7-dimethoxy-2-(4-propylphenyl)-1,3-benzothiazole;ethene;6-(4-ethenylphenoxy)hexyl prop-2-enoate;4-propylbenzaldehyde

4,7-dimethoxy-2-(4-propylphenyl)-1,3-benzothiazole;ethene;6-(4-ethenylphenoxy)hexyl prop-2-enoate;4-propylbenzaldehyde (PubChem CID 145121782) has the molecular formula C47H57NO6S and a molecular weight of 764.04 g/mol. Its IUPAC name is 4,7-dimethoxy-2-(4-propylphenyl)-1,3-benzothiazole;ethene;6-(4-ethenylphenoxy)hexyl prop-2-enoate;4-propylbenzaldehyde.

Molecular Properties

• Compound Name: 4,7-dimethoxy-2-(4-propylphenyl)-1,3-benzothiazole;ethene;6-(4-ethenylphenoxy)hexyl prop-2-enoate;4-propylbenzaldehyde
• PubChem CID: 145121782
• Molecular Formula: C47H57NO6S
• Molecular Weight: 764.04 g/mol
• Exact Mass: 763.39
• IUPAC Name: 4,7-dimethoxy-2-(4-propylphenyl)-1,3-benzothiazole;ethene;6-(4-ethenylphenoxy)hexyl prop-2-enoate;4-propylbenzaldehyde
• SMILES: C=C.C=CC(=O)OCCCCCCOc1ccc(C=C)cc1.CCCc1ccc(-c2nc3c(OC)ccc(OC)c3s2)cc1.CCCc1ccc(C=O)cc1
• InChI: InChI=1S/C18H19NO2S.C17H22O3.C10H12O.C2H4/c1-4-5-12-6-8-13(9-7-12)18-19-16-14(20-2)10-11-15(21-3)17(16)22-18;1-3-15-9-11-16(12-10-15)19-13-7-5-6-8-14-20-17(18)4-2;1-2-3-9-4-6-10(8-11)7-5-9;1-2/h6-11H,4-5H2,1-3H3;3-4,9-12H,1-2,5-8,13-14H2;4-8H,2-3H2,1H3;1-2H2
• InChIKey: UEIHIJNOTUXKHU-UHFFFAOYSA-N
• XLogP: 12.18
• TPSA: 83.95 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.04
LogP ≤ 5	12.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,7-dimethoxy-2-(4-propylphenyl)-1,3-benzothiazole;ethene;6-(4-ethenylphenoxy)hexyl prop-2-enoate;4-propylbenzaldehyde?

The IUPAC name of 4,7-dimethoxy-2-(4-propylphenyl)-1,3-benzothiazole;ethene;6-(4-ethenylphenoxy)hexyl prop-2-enoate;4-propylbenzaldehyde (CID 145121782) is 4,7-dimethoxy-2-(4-propylphenyl)-1,3-benzothiazole;ethene;6-(4-ethenylphenoxy)hexyl prop-2-enoate;4-propylbenzaldehyde.

What is the SMILES notation for 4,7-dimethoxy-2-(4-propylphenyl)-1,3-benzothiazole;ethene;6-(4-ethenylphenoxy)hexyl prop-2-enoate;4-propylbenzaldehyde?

The canonical SMILES for 4,7-dimethoxy-2-(4-propylphenyl)-1,3-benzothiazole;ethene;6-(4-ethenylphenoxy)hexyl prop-2-enoate;4-propylbenzaldehyde is C=C.C=CC(=O)OCCCCCCOc1ccc(C=C)cc1.CCCc1ccc(-c2nc3c(OC)ccc(OC)c3s2)cc1.CCCc1ccc(C=O)cc1.

What is the InChIKey of 4,7-dimethoxy-2-(4-propylphenyl)-1,3-benzothiazole;ethene;6-(4-ethenylphenoxy)hexyl prop-2-enoate;4-propylbenzaldehyde?

The InChIKey is UEIHIJNOTUXKHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2S.C17H22O3.C10H12O.C2H4/c1-4-5-12-6-8-13(9-7-12)18-19-16-14(20-2)10-11-15(21-3)17(16)22-18;1-3-15-9-11-16(12-10-15)19-13-7-5-6-8-14-20-17(18)4-2;1-2-3-9-4-6-10(8-11)7-5-9;1-2/h6-11H,4-5H2,1-3H3;3-4,9-12H,1-2,5-8,13-14H2;4-8H,2-3H2,1H3;1-2H2.

What are the key properties of 4,7-dimethoxy-2-(4-propylphenyl)-1,3-benzothiazole;ethene;6-(4-ethenylphenoxy)hexyl prop-2-enoate;4-propylbenzaldehyde?

4,7-dimethoxy-2-(4-propylphenyl)-1,3-benzothiazole;ethene;6-(4-ethenylphenoxy)hexyl prop-2-enoate;4-propylbenzaldehyde has a molecular weight of 764.04 g/mol, XLogP of 12.18, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4,7-dimethoxy-2-(4-propylphenyl)-1,3-benzothiazole;ethene;6-(4-ethenylphenoxy)hexyl prop-2-enoate;4-propylbenzaldehyde is sourced from PubChem (CID 145121782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).