4-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]benzonitrile

C16H12N2OS2 — CID 54540083

IUPAC4-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]benzonitrile
SMILESCCOc1ccc2nc(Sc3ccc(C#N)cc3)sc2c1
InChIInChI=1S/C16H12N2OS2/c1-2-19-12-5-8-14-15(9-12)21-16(18-14)20-13-6-3-11(10-17)4-7-13/h3-9H,2H2,1H3
InChIKeyZCNWVKCKLQYCRM-UHFFFAOYSA-N
MW312.42 g/mol
LogP4.72
Rot. Bonds4

About 4-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]benzonitrile

4-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]benzonitrile (PubChem CID 54540083) has the molecular formula C16H12N2OS2 and a molecular weight of 312.42 g/mol. Its IUPAC name is 4-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]benzonitrile.

Molecular Properties

Compound Name4-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]benzonitrile
PubChem CID54540083
Molecular FormulaC16H12N2OS2
Molecular Weight312.42 g/mol
Exact Mass312.04
IUPAC Name4-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]benzonitrile
SMILESCCOc1ccc2nc(Sc3ccc(C#N)cc3)sc2c1
InChIInChI=1S/C16H12N2OS2/c1-2-19-12-5-8-14-15(9-12)21-16(18-14)20-13-6-3-11(10-17)4-7-13/h3-9H,2H2,1H3
InChIKeyZCNWVKCKLQYCRM-UHFFFAOYSA-N
XLogP4.72
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-ethoxy-2-[(6-ethoxy-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole
CID 22748454
6-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-2-N,4-N-bis(4-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 4519952
N-[3-cyano-4-[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]phenyl]-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 17324739
(6-ethoxy-1,3-benzothiazol-2-yl) N'-(4,6-dimethylpyrimidin-2-yl)carbamimidothioate
CID 46861504
2-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]ethylamino]ethanol
CID 2102091
6-ethoxy-2-methylsulfinyl-1,3-benzothiazole
CID 119089586
(3R)-3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
CID 1338948
5-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]pyridine-2-carbonitrile
CID 115490541
6-butoxy-1,3-benzothiazole-2-carbonitrile
CID 130461689
3-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]pyrazine-2-carbonitrile
CID 62684349
6-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]pyridine-2-carbonitrile
CID 64587663
2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid
CID 19772384

Frequently Asked Questions

What is the IUPAC name of 4-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]benzonitrile?
The IUPAC name of 4-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]benzonitrile (CID 54540083) is 4-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]benzonitrile.
What is the SMILES notation for 4-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]benzonitrile?
The canonical SMILES for 4-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]benzonitrile is CCOc1ccc2nc(Sc3ccc(C#N)cc3)sc2c1.
What is the InChIKey of 4-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]benzonitrile?
The InChIKey is ZCNWVKCKLQYCRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2OS2/c1-2-19-12-5-8-14-15(9-12)21-16(18-14)20-13-6-3-11(10-17)4-7-13/h3-9H,2H2,1H3.
What are the key properties of 4-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]benzonitrile?
4-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]benzonitrile has a molecular weight of 312.42 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]benzonitrile is sourced from PubChem (CID 54540083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).