[3-[(E)-[1,3-benzothiazol-2-yl(3-ethylsulfanylpropyl)hydrazinylidene]methyl]-4-[5-bromo-6-[[4-[3-(3,3-dimethyloxiran-2-yl)oxypropoxy]phenyl]methoxy]naphthalen-2-yl]-6-methyl-7-methylsulfanylnaphthalen-1-yl] prop-2-enoate

C52H52BrN3O6S3 — CID 172931463

About [3-[(E)-[1,3-benzothiazol-2-yl(3-ethylsulfanylpropyl)hydrazinylidene]methyl]-4-[5-bromo-6-[[4-[3-(3,3-dimethyloxiran-2-yl)oxypropoxy]phenyl]methoxy]naphthalen-2-yl]-6-methyl-7-methylsulfanylnaphthalen-1-yl] prop-2-enoate

[3-[(E)-[1,3-benzothiazol-2-yl(3-ethylsulfanylpropyl)hydrazinylidene]methyl]-4-[5-bromo-6-[[4-[3-(3,3-dimethyloxiran-2-yl)oxypropoxy]phenyl]methoxy]naphthalen-2-yl]-6-methyl-7-methylsulfanylnaphthalen-1-yl] prop-2-enoate (PubChem CID 172931463) has the molecular formula C52H52BrN3O6S3 and a molecular weight of 991.11 g/mol. Its IUPAC name is [3-[(E)-[1,3-benzothiazol-2-yl(3-ethylsulfanylpropyl)hydrazinylidene]methyl]-4-[5-bromo-6-[[4-[3-(3,3-dimethyloxiran-2-yl)oxypropoxy]phenyl]methoxy]naphthalen-2-yl]-6-methyl-7-methylsulfanylnaphthalen-1-yl] prop-2-enoate.

Molecular Properties

• Compound Name: [3-[(E)-[1,3-benzothiazol-2-yl(3-ethylsulfanylpropyl)hydrazinylidene]methyl]-4-[5-bromo-6-[[4-[3-(3,3-dimethyloxiran-2-yl)oxypropoxy]phenyl]methoxy]naphthalen-2-yl]-6-methyl-7-methylsulfanylnaphthalen-1-yl] prop-2-enoate
• PubChem CID: 172931463
• Molecular Formula: C52H52BrN3O6S3
• Molecular Weight: 991.11 g/mol
• Exact Mass: 989.22
• IUPAC Name: [3-[(E)-[1,3-benzothiazol-2-yl(3-ethylsulfanylpropyl)hydrazinylidene]methyl]-4-[5-bromo-6-[[4-[3-(3,3-dimethyloxiran-2-yl)oxypropoxy]phenyl]methoxy]naphthalen-2-yl]-6-methyl-7-methylsulfanylnaphthalen-1-yl] prop-2-enoate
• SMILES: C=CC(=O)Oc1cc(/C=N/N(CCCSCC)c2nc3ccccc3s2)c(-c2ccc3c(Br)c(OCc4ccc(OCCCOC5OC5(C)C)cc4)ccc3c2)c2cc(C)c(SC)cc12
• InChI: InChI=1S/C52H52BrN3O6S3/c1-7-47(57)61-44-29-37(31-54-56(23-11-26-64-8-2)51-55-42-13-9-10-14-45(42)65-51)48(41-27-33(3)46(63-6)30-40(41)44)36-17-21-39-35(28-36)18-22-43(49(39)53)60-32-34-15-19-38(20-16-34)58-24-12-25-59-50-52(4,5)62-50/h7,9-10,13-22,27-31,50H,1,8,11-12,23-26,32H2,2-6H3/b54-31+
• InChIKey: YUCXQGXBMBOLNH-GKWAPGHLSA-N
• XLogP: 13.64
• TPSA: 95.01 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	991.11
LogP ≤ 5	13.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 [3-[(E)-[1,3-benzothiazol-2-yl(3-ethylsulfanylpropyl)hydrazinylidene]methyl]-4-[5-bromo-6-[[4-[3-(3,3-dimethyloxiran-2-yl)oxypropoxy]phenyl]methoxy]naphthalen-2-yl]-6-methyl-7-methylsulfanylnaphthalen-1-yl] prop-2-enoate?

The IUPAC name of [3-[(E)-[1,3-benzothiazol-2-yl(3-ethylsulfanylpropyl)hydrazinylidene]methyl]-4-[5-bromo-6-[[4-[3-(3,3-dimethyloxiran-2-yl)oxypropoxy]phenyl]methoxy]naphthalen-2-yl]-6-methyl-7-methylsulfanylnaphthalen-1-yl] prop-2-enoate (CID 172931463) is [3-[(E)-[1,3-benzothiazol-2-yl(3-ethylsulfanylpropyl)hydrazinylidene]methyl]-4-[5-bromo-6-[[4-[3-(3,3-dimethyloxiran-2-yl)oxypropoxy]phenyl]methoxy]naphthalen-2-yl]-6-methyl-7-methylsulfanylnaphthalen-1-yl] prop-2-enoate.

What is the SMILES notation for [3-[(E)-[1,3-benzothiazol-2-yl(3-ethylsulfanylpropyl)hydrazinylidene]methyl]-4-[5-bromo-6-[[4-[3-(3,3-dimethyloxiran-2-yl)oxypropoxy]phenyl]methoxy]naphthalen-2-yl]-6-methyl-7-methylsulfanylnaphthalen-1-yl] prop-2-enoate?

The canonical SMILES for [3-[(E)-[1,3-benzothiazol-2-yl(3-ethylsulfanylpropyl)hydrazinylidene]methyl]-4-[5-bromo-6-[[4-[3-(3,3-dimethyloxiran-2-yl)oxypropoxy]phenyl]methoxy]naphthalen-2-yl]-6-methyl-7-methylsulfanylnaphthalen-1-yl] prop-2-enoate is C=CC(=O)Oc1cc(/C=N/N(CCCSCC)c2nc3ccccc3s2)c(-c2ccc3c(Br)c(OCc4ccc(OCCCOC5OC5(C)C)cc4)ccc3c2)c2cc(C)c(SC)cc12.

What is the InChIKey of [3-[(E)-[1,3-benzothiazol-2-yl(3-ethylsulfanylpropyl)hydrazinylidene]methyl]-4-[5-bromo-6-[[4-[3-(3,3-dimethyloxiran-2-yl)oxypropoxy]phenyl]methoxy]naphthalen-2-yl]-6-methyl-7-methylsulfanylnaphthalen-1-yl] prop-2-enoate?

The InChIKey is YUCXQGXBMBOLNH-GKWAPGHLSA-N. The full InChI is InChI=1S/C52H52BrN3O6S3/c1-7-47(57)61-44-29-37(31-54-56(23-11-26-64-8-2)51-55-42-13-9-10-14-45(42)65-51)48(41-27-33(3)46(63-6)30-40(41)44)36-17-21-39-35(28-36)18-22-43(49(39)53)60-32-34-15-19-38(20-16-34)58-24-12-25-59-50-52(4,5)62-50/h7,9-10,13-22,27-31,50H,1,8,11-12,23-26,32H2,2-6H3/b54-31+.

What are the key properties of [3-[(E)-[1,3-benzothiazol-2-yl(3-ethylsulfanylpropyl)hydrazinylidene]methyl]-4-[5-bromo-6-[[4-[3-(3,3-dimethyloxiran-2-yl)oxypropoxy]phenyl]methoxy]naphthalen-2-yl]-6-methyl-7-methylsulfanylnaphthalen-1-yl] prop-2-enoate?

[3-[(E)-[1,3-benzothiazol-2-yl(3-ethylsulfanylpropyl)hydrazinylidene]methyl]-4-[5-bromo-6-[[4-[3-(3,3-dimethyloxiran-2-yl)oxypropoxy]phenyl]methoxy]naphthalen-2-yl]-6-methyl-7-methylsulfanylnaphthalen-1-yl] prop-2-enoate has a molecular weight of 991.11 g/mol, XLogP of 13.64, 21 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(E)-[1,3-benzothiazol-2-yl(3-ethylsulfanylpropyl)hydrazinylidene]methyl]-4-[5-bromo-6-[[4-[3-(3,3-dimethyloxiran-2-yl)oxypropoxy]phenyl]methoxy]naphthalen-2-yl]-6-methyl-7-methylsulfanylnaphthalen-1-yl] prop-2-enoate is sourced from PubChem (CID 172931463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).