2-[2-(4-methylphenyl)-1-phenylethenyl]-1,3-benzothiazole

C22H17NS — CID 71321146

IUPAC2-[2-(4-methylphenyl)-1-phenylethenyl]-1,3-benzothiazole
SMILESCc1ccc(C=C(c2ccccc2)c2nc3ccccc3s2)cc1
InChIInChI=1S/C22H17NS/c1-16-11-13-17(14-12-16)15-19(18-7-3-2-4-8-18)22-23-20-9-5-6-10-21(20)24-22/h2-15H,1H3
InChIKeyPGZOKWSBTYXFQG-UHFFFAOYSA-N
MW327.45 g/mol
LogP6.19
Rot. Bonds3

About 2-[2-(4-methylphenyl)-1-phenylethenyl]-1,3-benzothiazole

2-[2-(4-methylphenyl)-1-phenylethenyl]-1,3-benzothiazole (PubChem CID 71321146) has the molecular formula C22H17NS and a molecular weight of 327.45 g/mol. Its IUPAC name is 2-[2-(4-methylphenyl)-1-phenylethenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[2-(4-methylphenyl)-1-phenylethenyl]-1,3-benzothiazole
PubChem CID71321146
Molecular FormulaC22H17NS
Molecular Weight327.45 g/mol
Exact Mass327.11
IUPAC Name2-[2-(4-methylphenyl)-1-phenylethenyl]-1,3-benzothiazole
SMILESCc1ccc(C=C(c2ccccc2)c2nc3ccccc3s2)cc1
InChIInChI=1S/C22H17NS/c1-16-11-13-17(14-12-16)15-19(18-7-3-2-4-8-18)22-23-20-9-5-6-10-21(20)24-22/h2-15H,1H3
InChIKeyPGZOKWSBTYXFQG-UHFFFAOYSA-N
XLogP6.19
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.45
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylphenyl)-1-phenylethenyl]-1,3-benzothiazole?
The IUPAC name of 2-[2-(4-methylphenyl)-1-phenylethenyl]-1,3-benzothiazole (CID 71321146) is 2-[2-(4-methylphenyl)-1-phenylethenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[2-(4-methylphenyl)-1-phenylethenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[2-(4-methylphenyl)-1-phenylethenyl]-1,3-benzothiazole is Cc1ccc(C=C(c2ccccc2)c2nc3ccccc3s2)cc1.
What is the InChIKey of 2-[2-(4-methylphenyl)-1-phenylethenyl]-1,3-benzothiazole?
The InChIKey is PGZOKWSBTYXFQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NS/c1-16-11-13-17(14-12-16)15-19(18-7-3-2-4-8-18)22-23-20-9-5-6-10-21(20)24-22/h2-15H,1H3.
What are the key properties of 2-[2-(4-methylphenyl)-1-phenylethenyl]-1,3-benzothiazole?
2-[2-(4-methylphenyl)-1-phenylethenyl]-1,3-benzothiazole has a molecular weight of 327.45 g/mol, XLogP of 6.19, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylphenyl)-1-phenylethenyl]-1,3-benzothiazole is sourced from PubChem (CID 71321146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).