4-[2-[1-cyano-4-(furan-2-yl)-2-oxobutyl]-1,3-thiazol-4-yl]benzonitrile

C19H13N3O2S — CID 47597203

IUPAC4-[2-[1-cyano-4-(furan-2-yl)-2-oxobutyl]-1,3-thiazol-4-yl]benzonitrile
SMILESN#Cc1ccc(-c2csc(C(C#N)C(=O)CCc3ccco3)n2)cc1
InChIInChI=1S/C19H13N3O2S/c20-10-13-3-5-14(6-4-13)17-12-25-19(22-17)16(11-21)18(23)8-7-15-2-1-9-24-15/h1-6,9,12,16H,7-8H2
InChIKeyCZGACEFEPGYCJA-UHFFFAOYSA-N
MW347.40 g/mol
LogP4.08
Rot. Bonds6

About 4-[2-[1-cyano-4-(furan-2-yl)-2-oxobutyl]-1,3-thiazol-4-yl]benzonitrile

4-[2-[1-cyano-4-(furan-2-yl)-2-oxobutyl]-1,3-thiazol-4-yl]benzonitrile (PubChem CID 47597203) has the molecular formula C19H13N3O2S and a molecular weight of 347.40 g/mol. Its IUPAC name is 4-[2-[1-cyano-4-(furan-2-yl)-2-oxobutyl]-1,3-thiazol-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-[1-cyano-4-(furan-2-yl)-2-oxobutyl]-1,3-thiazol-4-yl]benzonitrile
PubChem CID47597203
Molecular FormulaC19H13N3O2S
Molecular Weight347.40 g/mol
Exact Mass347.07
IUPAC Name4-[2-[1-cyano-4-(furan-2-yl)-2-oxobutyl]-1,3-thiazol-4-yl]benzonitrile
SMILESN#Cc1ccc(-c2csc(C(C#N)C(=O)CCc3ccco3)n2)cc1
InChIInChI=1S/C19H13N3O2S/c20-10-13-3-5-14(6-4-13)17-12-25-19(22-17)16(11-21)18(23)8-7-15-2-1-9-24-15/h1-6,9,12,16H,7-8H2
InChIKeyCZGACEFEPGYCJA-UHFFFAOYSA-N
XLogP4.08
TPSA90.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-oxoheptanenitrile
CID 94815121
4-[2-(1-hydroxyethyl)-1,3-thiazol-4-yl]benzonitrile
CID 63379357
2-(3-fluorophenyl)-5-(furan-2-yl)-3-oxopentanenitrile
CID 43334509
4-(4-ethylphenoxy)-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile
CID 23965686
4-(3,5-dimethylphenoxy)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-oxobutanenitrile
CID 23991288
2-(2-chloro-6-fluorophenyl)-5-(furan-2-yl)-3-oxopentanenitrile
CID 43334018
5-(4-ethoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopentanenitrile
CID 47569743
(2S)-4-chloro-3-oxo-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)butanenitrile
CID 7128693
(2R)-4-chloro-3-oxo-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)butanenitrile
CID 7128694
(2S)-2-cyano-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-N-phenylacetamide
CID 97070615
(2R)-2-cyano-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-N-phenylacetamide
CID 97070616
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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-cyano-4-(furan-2-yl)-2-oxobutyl]-1,3-thiazol-4-yl]benzonitrile?
The IUPAC name of 4-[2-[1-cyano-4-(furan-2-yl)-2-oxobutyl]-1,3-thiazol-4-yl]benzonitrile (CID 47597203) is 4-[2-[1-cyano-4-(furan-2-yl)-2-oxobutyl]-1,3-thiazol-4-yl]benzonitrile.
What is the SMILES notation for 4-[2-[1-cyano-4-(furan-2-yl)-2-oxobutyl]-1,3-thiazol-4-yl]benzonitrile?
The canonical SMILES for 4-[2-[1-cyano-4-(furan-2-yl)-2-oxobutyl]-1,3-thiazol-4-yl]benzonitrile is N#Cc1ccc(-c2csc(C(C#N)C(=O)CCc3ccco3)n2)cc1.
What is the InChIKey of 4-[2-[1-cyano-4-(furan-2-yl)-2-oxobutyl]-1,3-thiazol-4-yl]benzonitrile?
The InChIKey is CZGACEFEPGYCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N3O2S/c20-10-13-3-5-14(6-4-13)17-12-25-19(22-17)16(11-21)18(23)8-7-15-2-1-9-24-15/h1-6,9,12,16H,7-8H2.
What are the key properties of 4-[2-[1-cyano-4-(furan-2-yl)-2-oxobutyl]-1,3-thiazol-4-yl]benzonitrile?
4-[2-[1-cyano-4-(furan-2-yl)-2-oxobutyl]-1,3-thiazol-4-yl]benzonitrile has a molecular weight of 347.40 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-cyano-4-(furan-2-yl)-2-oxobutyl]-1,3-thiazol-4-yl]benzonitrile is sourced from PubChem (CID 47597203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).