5-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-methoxybenzonitrile

C16H12N2OS2 — CID 65341795

IUPAC5-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-methoxybenzonitrile
SMILESCOc1ccc(CSc2nc3ccccc3s2)cc1C#N
InChIInChI=1S/C16H12N2OS2/c1-19-14-7-6-11(8-12(14)9-17)10-20-16-18-13-4-2-3-5-15(13)21-16/h2-8H,10H2,1H3
InChIKeyJLNUOHQBEVEPTM-UHFFFAOYSA-N
MW312.42 g/mol
LogP4.47
Rot. Bonds4

About 5-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-methoxybenzonitrile

5-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-methoxybenzonitrile (PubChem CID 65341795) has the molecular formula C16H12N2OS2 and a molecular weight of 312.42 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-methoxybenzonitrile.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-methoxybenzonitrile
PubChem CID65341795
Molecular FormulaC16H12N2OS2
Molecular Weight312.42 g/mol
Exact Mass312.04
IUPAC Name5-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-methoxybenzonitrile
SMILESCOc1ccc(CSc2nc3ccccc3s2)cc1C#N
InChIInChI=1S/C16H12N2OS2/c1-19-14-7-6-11(8-12(14)9-17)10-20-16-18-13-4-2-3-5-15(13)21-16/h2-8H,10H2,1H3
InChIKeyJLNUOHQBEVEPTM-UHFFFAOYSA-N
XLogP4.47
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 ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-methoxy-5-(1,3-thiazol-2-ylsulfanylmethyl)benzonitrile
CID 65341846
2-(1,3-benzothiazol-2-ylsulfanylmethyl)benzonitrile
CID 575833
[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate
CID 16513187
2-methoxy-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzonitrile
CID 106791594
2-[(6-bromo-2-methoxynaphthalen-1-yl)methylsulfanyl]-1,3-benzothiazole
CID 2146408
5-[(3-chlorophenyl)sulfanylmethyl]-2-methoxybenzonitrile
CID 65342026
5-[(3-hydroxyphenyl)sulfanylmethyl]-2-methoxybenzonitrile
CID 104590579
2-[[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3-benzothiazole
CID 9405825
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 1192736
4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]-2-methoxybenzonitrile
CID 106791711
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]benzamide
CID 3916329
2-[(4-butan-2-ylphenyl)methylsulfanyl]-1,3-benzothiazole
CID 59651448

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-methoxybenzonitrile?
The IUPAC name of 5-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-methoxybenzonitrile (CID 65341795) is 5-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-methoxybenzonitrile.
What is the SMILES notation for 5-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-methoxybenzonitrile?
The canonical SMILES for 5-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-methoxybenzonitrile is COc1ccc(CSc2nc3ccccc3s2)cc1C#N.
What is the InChIKey of 5-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-methoxybenzonitrile?
The InChIKey is JLNUOHQBEVEPTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2OS2/c1-19-14-7-6-11(8-12(14)9-17)10-20-16-18-13-4-2-3-5-15(13)21-16/h2-8H,10H2,1H3.
What are the key properties of 5-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-methoxybenzonitrile?
5-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-methoxybenzonitrile has a molecular weight of 312.42 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-methoxybenzonitrile is sourced from PubChem (CID 65341795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).