methyl 3-[2-(butylsulfanylmethylsulfanyl)-3-cyano-6-(1,3-thiazol-2-yl)-4-pyridinyl]benzoate

C22H21N3O2S3 — CID 118050559

IUPACmethyl 3-[2-(butylsulfanylmethylsulfanyl)-3-cyano-6-(1,3-thiazol-2-yl)-4-pyridinyl]benzoate
SMILESCCCCSCSc1nc(-c2nccs2)cc(-c2cccc(C(=O)OC)c2)c1C#N
InChIInChI=1S/C22H21N3O2S3/c1-3-4-9-28-14-30-20-18(13-23)17(12-19(25-20)21-24-8-10-29-21)15-6-5-7-16(11-15)22(26)27-2/h5-8,10-12H,3-4,9,14H2,1-2H3
InChIKeyJZULBYLVAAROFK-UHFFFAOYSA-N
MW455.63 g/mol
LogP6.11
Rot. Bonds9

About methyl 3-[2-(butylsulfanylmethylsulfanyl)-3-cyano-6-(1,3-thiazol-2-yl)-4-pyridinyl]benzoate

methyl 3-[2-(butylsulfanylmethylsulfanyl)-3-cyano-6-(1,3-thiazol-2-yl)-4-pyridinyl]benzoate (PubChem CID 118050559) has the molecular formula C22H21N3O2S3 and a molecular weight of 455.63 g/mol. Its IUPAC name is methyl 3-[2-(butylsulfanylmethylsulfanyl)-3-cyano-6-(1,3-thiazol-2-yl)-4-pyridinyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-(butylsulfanylmethylsulfanyl)-3-cyano-6-(1,3-thiazol-2-yl)-4-pyridinyl]benzoate
PubChem CID118050559
Molecular FormulaC22H21N3O2S3
Molecular Weight455.63 g/mol
Exact Mass455.08
IUPAC Namemethyl 3-[2-(butylsulfanylmethylsulfanyl)-3-cyano-6-(1,3-thiazol-2-yl)-4-pyridinyl]benzoate
SMILESCCCCSCSc1nc(-c2nccs2)cc(-c2cccc(C(=O)OC)c2)c1C#N
InChIInChI=1S/C22H21N3O2S3/c1-3-4-9-28-14-30-20-18(13-23)17(12-19(25-20)21-24-8-10-29-21)15-6-5-7-16(11-15)22(26)27-2/h5-8,10-12H,3-4,9,14H2,1-2H3
InChIKeyJZULBYLVAAROFK-UHFFFAOYSA-N
XLogP6.11
TPSA75.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.63
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(butylsulfanylmethylsulfanyl)-3-cyano-6-(1,3-thiazol-2-yl)-4-pyridinyl]benzoate?
The IUPAC name of methyl 3-[2-(butylsulfanylmethylsulfanyl)-3-cyano-6-(1,3-thiazol-2-yl)-4-pyridinyl]benzoate (CID 118050559) is methyl 3-[2-(butylsulfanylmethylsulfanyl)-3-cyano-6-(1,3-thiazol-2-yl)-4-pyridinyl]benzoate.
What is the SMILES notation for methyl 3-[2-(butylsulfanylmethylsulfanyl)-3-cyano-6-(1,3-thiazol-2-yl)-4-pyridinyl]benzoate?
The canonical SMILES for methyl 3-[2-(butylsulfanylmethylsulfanyl)-3-cyano-6-(1,3-thiazol-2-yl)-4-pyridinyl]benzoate is CCCCSCSc1nc(-c2nccs2)cc(-c2cccc(C(=O)OC)c2)c1C#N.
What is the InChIKey of methyl 3-[2-(butylsulfanylmethylsulfanyl)-3-cyano-6-(1,3-thiazol-2-yl)-4-pyridinyl]benzoate?
The InChIKey is JZULBYLVAAROFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2S3/c1-3-4-9-28-14-30-20-18(13-23)17(12-19(25-20)21-24-8-10-29-21)15-6-5-7-16(11-15)22(26)27-2/h5-8,10-12H,3-4,9,14H2,1-2H3.
What are the key properties of methyl 3-[2-(butylsulfanylmethylsulfanyl)-3-cyano-6-(1,3-thiazol-2-yl)-4-pyridinyl]benzoate?
methyl 3-[2-(butylsulfanylmethylsulfanyl)-3-cyano-6-(1,3-thiazol-2-yl)-4-pyridinyl]benzoate has a molecular weight of 455.63 g/mol, XLogP of 6.11, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(butylsulfanylmethylsulfanyl)-3-cyano-6-(1,3-thiazol-2-yl)-4-pyridinyl]benzoate is sourced from PubChem (CID 118050559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).