3-[5-(2-chlorophenyl)furan-2-yl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile

C17H11ClN2O2S — CID 86981862

IUPAC3-[5-(2-chlorophenyl)furan-2-yl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
SMILESCc1csc(C(C#N)C(=O)c2ccc(-c3ccccc3Cl)o2)n1
InChIInChI=1S/C17H11ClN2O2S/c1-10-9-23-17(20-10)12(8-19)16(21)15-7-6-14(22-15)11-4-2-3-5-13(11)18/h2-7,9,12H,1H3
InChIKeyBBYHJRDFZPLIGE-UHFFFAOYSA-N
MW342.81 g/mol
LogP4.86
Rot. Bonds4

About 3-[5-(2-chlorophenyl)furan-2-yl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile

3-[5-(2-chlorophenyl)furan-2-yl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile (PubChem CID 86981862) has the molecular formula C17H11ClN2O2S and a molecular weight of 342.81 g/mol. Its IUPAC name is 3-[5-(2-chlorophenyl)furan-2-yl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[5-(2-chlorophenyl)furan-2-yl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
PubChem CID86981862
Molecular FormulaC17H11ClN2O2S
Molecular Weight342.81 g/mol
Exact Mass342.02
IUPAC Name3-[5-(2-chlorophenyl)furan-2-yl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
SMILESCc1csc(C(C#N)C(=O)c2ccc(-c3ccccc3Cl)o2)n1
InChIInChI=1S/C17H11ClN2O2S/c1-10-9-23-17(20-10)12(8-19)16(21)15-7-6-14(22-15)11-4-2-3-5-13(11)18/h2-7,9,12H,1H3
InChIKeyBBYHJRDFZPLIGE-UHFFFAOYSA-N
XLogP4.86
TPSA66.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.81
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-3-(1-benzofuran-2-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
CID 2323220
5-(2-chlorophenyl)-N-(4-methyl-1,3-thiazol-2-yl)furan-2-carboxamide
CID 945346
3-(4-methoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
CID 47179992
4-(2,6-dichlorophenoxy)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 51077185
3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
CID 56687388
[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(2-chlorophenoxy)acetate
CID 8940293
(2R)-3-[2-(2-methoxyethoxy)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
CID 95173217
3-[2-(2-methoxyethoxy)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
CID 47569787
3-(4,5-dihydrobenzo[g][1]benzothiol-2-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
CID 86981908
N-benzyl-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 71911030
3-[3-(difluoromethoxy)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
CID 86981877
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-[(2-chlorophenyl)methoxy]benzoate
CID 40984819

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-chlorophenyl)furan-2-yl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile?
The IUPAC name of 3-[5-(2-chlorophenyl)furan-2-yl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile (CID 86981862) is 3-[5-(2-chlorophenyl)furan-2-yl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile.
What is the SMILES notation for 3-[5-(2-chlorophenyl)furan-2-yl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile?
The canonical SMILES for 3-[5-(2-chlorophenyl)furan-2-yl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile is Cc1csc(C(C#N)C(=O)c2ccc(-c3ccccc3Cl)o2)n1.
What is the InChIKey of 3-[5-(2-chlorophenyl)furan-2-yl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile?
The InChIKey is BBYHJRDFZPLIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN2O2S/c1-10-9-23-17(20-10)12(8-19)16(21)15-7-6-14(22-15)11-4-2-3-5-13(11)18/h2-7,9,12H,1H3.
What are the key properties of 3-[5-(2-chlorophenyl)furan-2-yl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile?
3-[5-(2-chlorophenyl)furan-2-yl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile has a molecular weight of 342.81 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-chlorophenyl)furan-2-yl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile is sourced from PubChem (CID 86981862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).