6-methyl-2-[4-[(E)-2-[2-methyl-5-(trifluoromethoxy)phenyl]ethenyl]phenyl]-1,3-benzothiazole

C24H18F3NOS — CID 58342189

IUPAC6-methyl-2-[4-[(E)-2-[2-methyl-5-(trifluoromethoxy)phenyl]ethenyl]phenyl]-1,3-benzothiazole
SMILESCc1ccc2nc(-c3ccc(/C=C/c4cc(OC(F)(F)F)ccc4C)cc3)sc2c1
InChIInChI=1S/C24H18F3NOS/c1-15-3-12-21-22(13-15)30-23(28-21)18-8-5-17(6-9-18)7-10-19-14-20(11-4-16(19)2)29-24(25,26)27/h3-14H,1-2H3/b10-7+
InChIKeySQYMJTUEISWXJN-JXMROGBWSA-N
MW425.48 g/mol
LogP7.65
Rot. Bonds4

About 6-methyl-2-[4-[(E)-2-[2-methyl-5-(trifluoromethoxy)phenyl]ethenyl]phenyl]-1,3-benzothiazole

6-methyl-2-[4-[(E)-2-[2-methyl-5-(trifluoromethoxy)phenyl]ethenyl]phenyl]-1,3-benzothiazole (PubChem CID 58342189) has the molecular formula C24H18F3NOS and a molecular weight of 425.48 g/mol. Its IUPAC name is 6-methyl-2-[4-[(E)-2-[2-methyl-5-(trifluoromethoxy)phenyl]ethenyl]phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name6-methyl-2-[4-[(E)-2-[2-methyl-5-(trifluoromethoxy)phenyl]ethenyl]phenyl]-1,3-benzothiazole
PubChem CID58342189
Molecular FormulaC24H18F3NOS
Molecular Weight425.48 g/mol
Exact Mass425.11
IUPAC Name6-methyl-2-[4-[(E)-2-[2-methyl-5-(trifluoromethoxy)phenyl]ethenyl]phenyl]-1,3-benzothiazole
SMILESCc1ccc2nc(-c3ccc(/C=C/c4cc(OC(F)(F)F)ccc4C)cc3)sc2c1
InChIInChI=1S/C24H18F3NOS/c1-15-3-12-21-22(13-15)30-23(28-21)18-8-5-17(6-9-18)7-10-19-14-20(11-4-16(19)2)29-24(25,26)27/h3-14H,1-2H3/b10-7+
InChIKeySQYMJTUEISWXJN-JXMROGBWSA-N
XLogP7.65
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.48
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 6-methyl-2-[4-[(E)-2-[2-methyl-5-(trifluoromethoxy)phenyl]ethenyl]phenyl]-1,3-benzothiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[4-[(E)-2-[2-methyl-5-(trifluoromethoxy)phenyl]ethenyl]phenyl]-1,3-benzothiazole?
The IUPAC name of 6-methyl-2-[4-[(E)-2-[2-methyl-5-(trifluoromethoxy)phenyl]ethenyl]phenyl]-1,3-benzothiazole (CID 58342189) is 6-methyl-2-[4-[(E)-2-[2-methyl-5-(trifluoromethoxy)phenyl]ethenyl]phenyl]-1,3-benzothiazole.
What is the SMILES notation for 6-methyl-2-[4-[(E)-2-[2-methyl-5-(trifluoromethoxy)phenyl]ethenyl]phenyl]-1,3-benzothiazole?
The canonical SMILES for 6-methyl-2-[4-[(E)-2-[2-methyl-5-(trifluoromethoxy)phenyl]ethenyl]phenyl]-1,3-benzothiazole is Cc1ccc2nc(-c3ccc(/C=C/c4cc(OC(F)(F)F)ccc4C)cc3)sc2c1.
What is the InChIKey of 6-methyl-2-[4-[(E)-2-[2-methyl-5-(trifluoromethoxy)phenyl]ethenyl]phenyl]-1,3-benzothiazole?
The InChIKey is SQYMJTUEISWXJN-JXMROGBWSA-N. The full InChI is InChI=1S/C24H18F3NOS/c1-15-3-12-21-22(13-15)30-23(28-21)18-8-5-17(6-9-18)7-10-19-14-20(11-4-16(19)2)29-24(25,26)27/h3-14H,1-2H3/b10-7+.
What are the key properties of 6-methyl-2-[4-[(E)-2-[2-methyl-5-(trifluoromethoxy)phenyl]ethenyl]phenyl]-1,3-benzothiazole?
6-methyl-2-[4-[(E)-2-[2-methyl-5-(trifluoromethoxy)phenyl]ethenyl]phenyl]-1,3-benzothiazole has a molecular weight of 425.48 g/mol, XLogP of 7.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[4-[(E)-2-[2-methyl-5-(trifluoromethoxy)phenyl]ethenyl]phenyl]-1,3-benzothiazole is sourced from PubChem (CID 58342189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).