2-methoxy-5-(1,3-thiazol-2-ylsulfanylmethyl)benzonitrile

C12H10N2OS2 — CID 65341846

IUPAC2-methoxy-5-(1,3-thiazol-2-ylsulfanylmethyl)benzonitrile
SMILESCOc1ccc(CSc2nccs2)cc1C#N
InChIInChI=1S/C12H10N2OS2/c1-15-11-3-2-9(6-10(11)7-13)8-17-12-14-4-5-16-12/h2-6H,8H2,1H3
InChIKeySBNRNMFAOCLBBY-UHFFFAOYSA-N
MW262.36 g/mol
LogP3.32
Rot. Bonds4

About 2-methoxy-5-(1,3-thiazol-2-ylsulfanylmethyl)benzonitrile

2-methoxy-5-(1,3-thiazol-2-ylsulfanylmethyl)benzonitrile (PubChem CID 65341846) has the molecular formula C12H10N2OS2 and a molecular weight of 262.36 g/mol. Its IUPAC name is 2-methoxy-5-(1,3-thiazol-2-ylsulfanylmethyl)benzonitrile.

Molecular Properties

Compound Name2-methoxy-5-(1,3-thiazol-2-ylsulfanylmethyl)benzonitrile
PubChem CID65341846
Molecular FormulaC12H10N2OS2
Molecular Weight262.36 g/mol
Exact Mass262.02
IUPAC Name2-methoxy-5-(1,3-thiazol-2-ylsulfanylmethyl)benzonitrile
SMILESCOc1ccc(CSc2nccs2)cc1C#N
InChIInChI=1S/C12H10N2OS2/c1-15-11-3-2-9(6-10(11)7-13)8-17-12-14-4-5-16-12/h2-6H,8H2,1H3
InChIKeySBNRNMFAOCLBBY-UHFFFAOYSA-N
XLogP3.32
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-5-(1,3-thiazol-2-ylsulfanylmethyl)aniline
CID 61218917
2-fluoro-5-(1,3-thiazol-2-ylsulfanylmethyl)benzonitrile
CID 103758889
5-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-methoxybenzonitrile
CID 65341795
3-(1,3-thiazol-2-ylsulfanylmethyl)benzonitrile
CID 60552938
2-methoxy-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzonitrile
CID 106791594
5-[(3-hydroxyphenyl)sulfanylmethyl]-2-methoxybenzonitrile
CID 104590579
5-[(3-chlorophenyl)sulfanylmethyl]-2-methoxybenzonitrile
CID 65342026
4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]-2-methoxybenzonitrile
CID 106791711
2-methoxy-5-(3-methylbutan-2-ylsulfanylmethyl)benzonitrile
CID 113285865
5-[(2-amino-5-fluorophenyl)sulfanylmethyl]-2-methoxybenzonitrile
CID 79147816
2-methoxy-5-[(2-thiophen-2-ylimidazol-1-yl)methyl]benzonitrile
CID 65344033
5-[[5-(1,3-benzothiazol-6-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-methoxybenzonitrile
CID 68663367

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-(1,3-thiazol-2-ylsulfanylmethyl)benzonitrile?
The IUPAC name of 2-methoxy-5-(1,3-thiazol-2-ylsulfanylmethyl)benzonitrile (CID 65341846) is 2-methoxy-5-(1,3-thiazol-2-ylsulfanylmethyl)benzonitrile.
What is the SMILES notation for 2-methoxy-5-(1,3-thiazol-2-ylsulfanylmethyl)benzonitrile?
The canonical SMILES for 2-methoxy-5-(1,3-thiazol-2-ylsulfanylmethyl)benzonitrile is COc1ccc(CSc2nccs2)cc1C#N.
What is the InChIKey of 2-methoxy-5-(1,3-thiazol-2-ylsulfanylmethyl)benzonitrile?
The InChIKey is SBNRNMFAOCLBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2OS2/c1-15-11-3-2-9(6-10(11)7-13)8-17-12-14-4-5-16-12/h2-6H,8H2,1H3.
What are the key properties of 2-methoxy-5-(1,3-thiazol-2-ylsulfanylmethyl)benzonitrile?
2-methoxy-5-(1,3-thiazol-2-ylsulfanylmethyl)benzonitrile has a molecular weight of 262.36 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-(1,3-thiazol-2-ylsulfanylmethyl)benzonitrile is sourced from PubChem (CID 65341846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).