3-[(E)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]ethenyl]phenol

C22H17NOS — CID 58342006

IUPAC3-[(E)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]ethenyl]phenol
SMILESCc1ccc2nc(-c3ccc(/C=C/c4cccc(O)c4)cc3)sc2c1
InChIInChI=1S/C22H17NOS/c1-15-5-12-20-21(13-15)25-22(23-20)18-10-8-16(9-11-18)6-7-17-3-2-4-19(24)14-17/h2-14,24H,1H3/b7-6+
InChIKeyZRSIGAMNZUBFBM-VOTSOKGWSA-N
MW343.45 g/mol
LogP6.15
Rot. Bonds3

About 3-[(E)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]ethenyl]phenol

3-[(E)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]ethenyl]phenol (PubChem CID 58342006) has the molecular formula C22H17NOS and a molecular weight of 343.45 g/mol. Its IUPAC name is 3-[(E)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]ethenyl]phenol.

Molecular Properties

Compound Name3-[(E)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]ethenyl]phenol
PubChem CID58342006
Molecular FormulaC22H17NOS
Molecular Weight343.45 g/mol
Exact Mass343.10
IUPAC Name3-[(E)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]ethenyl]phenol
SMILESCc1ccc2nc(-c3ccc(/C=C/c4cccc(O)c4)cc3)sc2c1
InChIInChI=1S/C22H17NOS/c1-15-5-12-20-21(13-15)25-22(23-20)18-10-8-16(9-11-18)6-7-17-3-2-4-19(24)14-17/h2-14,24H,1H3/b7-6+
InChIKeyZRSIGAMNZUBFBM-VOTSOKGWSA-N
XLogP6.15
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.45
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]ethenyl]phenol?
The IUPAC name of 3-[(E)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]ethenyl]phenol (CID 58342006) is 3-[(E)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]ethenyl]phenol.
What is the SMILES notation for 3-[(E)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]ethenyl]phenol?
The canonical SMILES for 3-[(E)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]ethenyl]phenol is Cc1ccc2nc(-c3ccc(/C=C/c4cccc(O)c4)cc3)sc2c1.
What is the InChIKey of 3-[(E)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]ethenyl]phenol?
The InChIKey is ZRSIGAMNZUBFBM-VOTSOKGWSA-N. The full InChI is InChI=1S/C22H17NOS/c1-15-5-12-20-21(13-15)25-22(23-20)18-10-8-16(9-11-18)6-7-17-3-2-4-19(24)14-17/h2-14,24H,1H3/b7-6+.
What are the key properties of 3-[(E)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]ethenyl]phenol?
3-[(E)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]ethenyl]phenol has a molecular weight of 343.45 g/mol, XLogP of 6.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]ethenyl]phenol is sourced from PubChem (CID 58342006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).