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

C17H14N2OS2 — CID 973019

IUPAC2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]benzonitrile
SMILESCCOc1ccc2nc(SCc3ccccc3C#N)sc2c1
InChIInChI=1S/C17H14N2OS2/c1-2-20-14-7-8-15-16(9-14)22-17(19-15)21-11-13-6-4-3-5-12(13)10-18/h3-9H,2,11H2,1H3
InChIKeyBHPWNKCHZIKBFQ-UHFFFAOYSA-N
MW326.45 g/mol
LogP4.86
Rot. Bonds5

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

2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]benzonitrile (PubChem CID 973019) has the molecular formula C17H14N2OS2 and a molecular weight of 326.45 g/mol. Its IUPAC name is 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]benzonitrile
PubChem CID973019
Molecular FormulaC17H14N2OS2
Molecular Weight326.45 g/mol
Exact Mass326.05
IUPAC Name2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]benzonitrile
SMILESCCOc1ccc2nc(SCc3ccccc3C#N)sc2c1
InChIInChI=1S/C17H14N2OS2/c1-2-20-14-7-8-15-16(9-14)22-17(19-15)21-11-13-6-4-3-5-12(13)10-18/h3-9H,2,11H2,1H3
InChIKeyBHPWNKCHZIKBFQ-UHFFFAOYSA-N
XLogP4.86
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.45
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(6-Methoxy-1,3-benzothiazol-2-yl)aniline
CID 391870
6-(Benzyloxy)-1,3-benzothiazole-2-sulfonamide
CID 23275795
2-(3-Methoxyphenyl)-1,3-benzothiazole
CID 833673
4-(6-Methoxybenzo[d]thiazol-2-yl)-N,N-dimethylaniline
CID 11129817
2-Chloro-6-ethoxybenzo[d]thiazole
CID 350015
2-(2-Fluorophenyl)-6-Methoxy-1,3-Benzothiazole
CID 25232189
4-[(2-Azanyl-1,3-benzothiazol-6-yl)oxymethyl]benzenecarbonitrile
CID 137628304
4-[(E)-2-[4-[6-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]-N,N-dimethylaniline
CID 25210958
4-[(E)-2-[4-[6-(3-fluoropropoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]-N,N-dimethylaniline
CID 25210959
4-[(E)-2-[4-[6-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]aniline
CID 25212265
4-[(E)-2-[4-[6-(3-fluoropropoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]aniline
CID 25212266
3-Iodo-4-(6-methoxy-1,3-benzothiazol-2-yl)aniline
CID 44342240

Frequently Asked Questions

What is the IUPAC name of 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]benzonitrile?
The IUPAC name of 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]benzonitrile (CID 973019) is 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]benzonitrile.
What is the SMILES notation for 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]benzonitrile?
The canonical SMILES for 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]benzonitrile is CCOc1ccc2nc(SCc3ccccc3C#N)sc2c1.
What is the InChIKey of 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]benzonitrile?
The InChIKey is BHPWNKCHZIKBFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2OS2/c1-2-20-14-7-8-15-16(9-14)22-17(19-15)21-11-13-6-4-3-5-12(13)10-18/h3-9H,2,11H2,1H3.
What are the key properties of 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]benzonitrile?
2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]benzonitrile has a molecular weight of 326.45 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]benzonitrile is sourced from PubChem (CID 973019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).