[4-(2-(18F)fluoroethoxy)phenyl]-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]diazene;2-[4-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]diazenyl]phenoxy]ethyl methanesulfonate

C45H39FN6O5S3 — CID 161053981

IUPAC[4-(2-(18F)fluoroethoxy)phenyl]-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]diazene;2-[4-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]diazenyl]phenoxy]ethyl methanesulfonate
SMILESCc1ccc2nc(-c3ccc(/N=N/c4ccc(OCCOS(C)(=O)=O)cc4)cc3)sc2c1.Cc1ccc2nc(-c3ccc(/N=N/c4ccc(OCC[18F])cc4)cc3)sc2c1
InChIInChI=1S/C23H21N3O4S2.C22H18FN3OS/c1-16-3-12-21-22(15-16)31-23(24-21)17-4-6-18(7-5-17)25-26-19-8-10-20(11-9-19)29-13-14-30-32(2,27)28;1-15-2-11-20-21(14-15)28-22(24-20)16-3-5-17(6-4-16)25-26-18-7-9-19(10-8-18)27-13-12-23/h3-12,15H,13-14H2,1-2H3;2-11,14H,12-13H2,1H3/b2*26-25+/i;23-1
InChIKeyUCMRDDFKJQLBOT-QBVQUAIUSA-N
MW858.05 g/mol
LogP13.08
Rot. Bonds14

About [4-(2-(18F)fluoroethoxy)phenyl]-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]diazene;2-[4-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]diazenyl]phenoxy]ethyl methanesulfonate

[4-(2-(18F)fluoroethoxy)phenyl]-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]diazene;2-[4-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]diazenyl]phenoxy]ethyl methanesulfonate (PubChem CID 161053981) has the molecular formula C45H39FN6O5S3 and a molecular weight of 858.05 g/mol. Its IUPAC name is [4-(2-(18F)fluoroethoxy)phenyl]-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]diazene;2-[4-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]diazenyl]phenoxy]ethyl methanesulfonate.

Molecular Properties

Compound Name[4-(2-(18F)fluoroethoxy)phenyl]-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]diazene;2-[4-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]diazenyl]phenoxy]ethyl methanesulfonate
PubChem CID161053981
Molecular FormulaC45H39FN6O5S3
Molecular Weight858.05 g/mol
Exact Mass857.22
IUPAC Name[4-(2-(18F)fluoroethoxy)phenyl]-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]diazene;2-[4-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]diazenyl]phenoxy]ethyl methanesulfonate
SMILESCc1ccc2nc(-c3ccc(/N=N/c4ccc(OCCOS(C)(=O)=O)cc4)cc3)sc2c1.Cc1ccc2nc(-c3ccc(/N=N/c4ccc(OCC[18F])cc4)cc3)sc2c1
InChIInChI=1S/C23H21N3O4S2.C22H18FN3OS/c1-16-3-12-21-22(15-16)31-23(24-21)17-4-6-18(7-5-17)25-26-19-8-10-20(11-9-19)29-13-14-30-32(2,27)28;1-15-2-11-20-21(14-15)28-22(24-20)16-3-5-17(6-4-16)25-26-18-7-9-19(10-8-18)27-13-12-23/h3-12,15H,13-14H2,1-2H3;2-11,14H,12-13H2,1H3/b2*26-25+/i;23-1
InChIKeyUCMRDDFKJQLBOT-QBVQUAIUSA-N
XLogP13.08
TPSA137.05 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500858.05
LogP ≤ 513.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(2-(18F)fluoroethoxy)phenyl]-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]diazene;2-[4-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]diazenyl]phenoxy]ethyl methanesulfonate?
The IUPAC name of [4-(2-(18F)fluoroethoxy)phenyl]-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]diazene;2-[4-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]diazenyl]phenoxy]ethyl methanesulfonate (CID 161053981) is [4-(2-(18F)fluoroethoxy)phenyl]-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]diazene;2-[4-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]diazenyl]phenoxy]ethyl methanesulfonate.
What is the SMILES notation for [4-(2-(18F)fluoroethoxy)phenyl]-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]diazene;2-[4-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]diazenyl]phenoxy]ethyl methanesulfonate?
The canonical SMILES for [4-(2-(18F)fluoroethoxy)phenyl]-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]diazene;2-[4-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]diazenyl]phenoxy]ethyl methanesulfonate is Cc1ccc2nc(-c3ccc(/N=N/c4ccc(OCCOS(C)(=O)=O)cc4)cc3)sc2c1.Cc1ccc2nc(-c3ccc(/N=N/c4ccc(OCC[18F])cc4)cc3)sc2c1.
What is the InChIKey of [4-(2-(18F)fluoroethoxy)phenyl]-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]diazene;2-[4-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]diazenyl]phenoxy]ethyl methanesulfonate?
The InChIKey is UCMRDDFKJQLBOT-QBVQUAIUSA-N. The full InChI is InChI=1S/C23H21N3O4S2.C22H18FN3OS/c1-16-3-12-21-22(15-16)31-23(24-21)17-4-6-18(7-5-17)25-26-19-8-10-20(11-9-19)29-13-14-30-32(2,27)28;1-15-2-11-20-21(14-15)28-22(24-20)16-3-5-17(6-4-16)25-26-18-7-9-19(10-8-18)27-13-12-23/h3-12,15H,13-14H2,1-2H3;2-11,14H,12-13H2,1H3/b2*26-25+/i;23-1.
What are the key properties of [4-(2-(18F)fluoroethoxy)phenyl]-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]diazene;2-[4-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]diazenyl]phenoxy]ethyl methanesulfonate?
[4-(2-(18F)fluoroethoxy)phenyl]-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]diazene;2-[4-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]diazenyl]phenoxy]ethyl methanesulfonate has a molecular weight of 858.05 g/mol, XLogP of 13.08, 14 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-(18F)fluoroethoxy)phenyl]-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]diazene;2-[4-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]diazenyl]phenoxy]ethyl methanesulfonate is sourced from PubChem (CID 161053981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).