4-(1,3-benzoxazol-2-ylsulfanyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile

C15H11N3O2S2 — CID 4809244

IUPAC4-(1,3-benzoxazol-2-ylsulfanyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
SMILESCc1csc(C(C#N)C(=O)CSc2nc3ccccc3o2)n1
InChIInChI=1S/C15H11N3O2S2/c1-9-7-21-14(17-9)10(6-16)12(19)8-22-15-18-11-4-2-3-5-13(11)20-15/h2-5,7,10H,8H2,1H3
InChIKeyFVNCSZNSKDDPRK-UHFFFAOYSA-N
MW329.41 g/mol
LogP3.56
Rot. Bonds5

About 4-(1,3-benzoxazol-2-ylsulfanyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile

4-(1,3-benzoxazol-2-ylsulfanyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile (PubChem CID 4809244) has the molecular formula C15H11N3O2S2 and a molecular weight of 329.41 g/mol. Its IUPAC name is 4-(1,3-benzoxazol-2-ylsulfanyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile.

Molecular Properties

Compound Name4-(1,3-benzoxazol-2-ylsulfanyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
PubChem CID4809244
Molecular FormulaC15H11N3O2S2
Molecular Weight329.41 g/mol
Exact Mass329.03
IUPAC Name4-(1,3-benzoxazol-2-ylsulfanyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
SMILESCc1csc(C(C#N)C(=O)CSc2nc3ccccc3o2)n1
InChIInChI=1S/C15H11N3O2S2/c1-9-7-21-14(17-9)10(6-16)12(19)8-22-15-18-11-4-2-3-5-13(11)20-15/h2-5,7,10H,8H2,1H3
InChIKeyFVNCSZNSKDDPRK-UHFFFAOYSA-N
XLogP3.56
TPSA79.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.41
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-(1,3-benzoxazol-2-ylsulfanyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile with MolForge

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Related Compounds

(2R)-4-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 8953573
(2R)-2-(4-methyl-1,3-thiazol-2-yl)-4-naphthalen-2-ylsulfanyl-3-oxobutanenitrile
CID 8954690
(2S)-4-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 8012831
(2S)-4-(4-chlorophenyl)sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 41099344
(2R)-2-(4-methyl-1,3-thiazol-2-yl)-4-(1-oxidopyridin-1-ium-2-yl)sulfanyl-3-oxobutanenitrile
CID 8935687
(2S)-4-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 8953845
(2S)-4-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 8944180
4-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile
CID 46573113
(2R)-4-[3-(7-methyloctyl)-4-oxoquinazolin-2-yl]sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 41082508
(2R)-3-(1-benzofuran-2-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
CID 2323220
(2R)-4-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 8951175
(2S)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-thieno[2,3-d]pyrimidin-4-ylsulfanylbutanenitrile
CID 8950511

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzoxazol-2-ylsulfanyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile?
The IUPAC name of 4-(1,3-benzoxazol-2-ylsulfanyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile (CID 4809244) is 4-(1,3-benzoxazol-2-ylsulfanyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile.
What is the SMILES notation for 4-(1,3-benzoxazol-2-ylsulfanyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile?
The canonical SMILES for 4-(1,3-benzoxazol-2-ylsulfanyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile is Cc1csc(C(C#N)C(=O)CSc2nc3ccccc3o2)n1.
What is the InChIKey of 4-(1,3-benzoxazol-2-ylsulfanyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile?
The InChIKey is FVNCSZNSKDDPRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O2S2/c1-9-7-21-14(17-9)10(6-16)12(19)8-22-15-18-11-4-2-3-5-13(11)20-15/h2-5,7,10H,8H2,1H3.
What are the key properties of 4-(1,3-benzoxazol-2-ylsulfanyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile?
4-(1,3-benzoxazol-2-ylsulfanyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile has a molecular weight of 329.41 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzoxazol-2-ylsulfanyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile is sourced from PubChem (CID 4809244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).