4-[(E)-2-benzo[e][1,3]benzothiazol-2-ylethenyl]-2,6-dimethylphenol

C21H17NOS — CID 135591315

IUPAC4-[(E)-2-benzo[e][1,3]benzothiazol-2-ylethenyl]-2,6-dimethylphenol
SMILESCc1cc(/C=C/c2nc3c(ccc4ccccc43)s2)cc(C)c1O
InChIInChI=1S/C21H17NOS/c1-13-11-15(12-14(2)21(13)23)7-10-19-22-20-17-6-4-3-5-16(17)8-9-18(20)24-19/h3-12,23H,1-2H3/b10-7+
InChIKeyPBFHVXWYUAYVER-JXMROGBWSA-N
MW331.44 g/mol
LogP5.94
Rot. Bonds2

About 4-[(E)-2-benzo[e][1,3]benzothiazol-2-ylethenyl]-2,6-dimethylphenol

4-[(E)-2-benzo[e][1,3]benzothiazol-2-ylethenyl]-2,6-dimethylphenol (PubChem CID 135591315) has the molecular formula C21H17NOS and a molecular weight of 331.44 g/mol. Its IUPAC name is 4-[(E)-2-benzo[e][1,3]benzothiazol-2-ylethenyl]-2,6-dimethylphenol.

Molecular Properties

Compound Name4-[(E)-2-benzo[e][1,3]benzothiazol-2-ylethenyl]-2,6-dimethylphenol
PubChem CID135591315
Molecular FormulaC21H17NOS
Molecular Weight331.44 g/mol
Exact Mass331.10
IUPAC Name4-[(E)-2-benzo[e][1,3]benzothiazol-2-ylethenyl]-2,6-dimethylphenol
SMILESCc1cc(/C=C/c2nc3c(ccc4ccccc43)s2)cc(C)c1O
InChIInChI=1S/C21H17NOS/c1-13-11-15(12-14(2)21(13)23)7-10-19-22-20-17-6-4-3-5-16(17)8-9-18(20)24-19/h3-12,23H,1-2H3/b10-7+
InChIKeyPBFHVXWYUAYVER-JXMROGBWSA-N
XLogP5.94
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.44
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-benzo[e][1,3]benzothiazol-2-ylethenyl]-2,6-dimethylphenol?
The IUPAC name of 4-[(E)-2-benzo[e][1,3]benzothiazol-2-ylethenyl]-2,6-dimethylphenol (CID 135591315) is 4-[(E)-2-benzo[e][1,3]benzothiazol-2-ylethenyl]-2,6-dimethylphenol.
What is the SMILES notation for 4-[(E)-2-benzo[e][1,3]benzothiazol-2-ylethenyl]-2,6-dimethylphenol?
The canonical SMILES for 4-[(E)-2-benzo[e][1,3]benzothiazol-2-ylethenyl]-2,6-dimethylphenol is Cc1cc(/C=C/c2nc3c(ccc4ccccc43)s2)cc(C)c1O.
What is the InChIKey of 4-[(E)-2-benzo[e][1,3]benzothiazol-2-ylethenyl]-2,6-dimethylphenol?
The InChIKey is PBFHVXWYUAYVER-JXMROGBWSA-N. The full InChI is InChI=1S/C21H17NOS/c1-13-11-15(12-14(2)21(13)23)7-10-19-22-20-17-6-4-3-5-16(17)8-9-18(20)24-19/h3-12,23H,1-2H3/b10-7+.
What are the key properties of 4-[(E)-2-benzo[e][1,3]benzothiazol-2-ylethenyl]-2,6-dimethylphenol?
4-[(E)-2-benzo[e][1,3]benzothiazol-2-ylethenyl]-2,6-dimethylphenol has a molecular weight of 331.44 g/mol, XLogP of 5.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-benzo[e][1,3]benzothiazol-2-ylethenyl]-2,6-dimethylphenol is sourced from PubChem (CID 135591315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).