2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]propanenitrile

C23H20Cl2N4O2S — CID 2477976

IUPAC2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]propanenitrile
SMILESCc1noc(C)c1CC(C#N)(Cc1c(C)noc1C)c1nc(-c2ccc(Cl)cc2Cl)cs1
InChIInChI=1S/C23H20Cl2N4O2S/c1-12-18(14(3)30-28-12)8-23(11-26,9-19-13(2)29-31-15(19)4)22-27-21(10-32-22)17-6-5-16(24)7-20(17)25/h5-7,10H,8-9H2,1-4H3
InChIKeyOXFZDYNIHOEAMC-UHFFFAOYSA-N
MW487.41 g/mol
LogP6.57
Rot. Bonds6

About 2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]propanenitrile

2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]propanenitrile (PubChem CID 2477976) has the molecular formula C23H20Cl2N4O2S and a molecular weight of 487.41 g/mol. Its IUPAC name is 2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]propanenitrile.

Molecular Properties

Compound Name2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]propanenitrile
PubChem CID2477976
Molecular FormulaC23H20Cl2N4O2S
Molecular Weight487.41 g/mol
Exact Mass486.07
IUPAC Name2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]propanenitrile
SMILESCc1noc(C)c1CC(C#N)(Cc1c(C)noc1C)c1nc(-c2ccc(Cl)cc2Cl)cs1
InChIInChI=1S/C23H20Cl2N4O2S/c1-12-18(14(3)30-28-12)8-23(11-26,9-19-13(2)29-31-15(19)4)22-27-21(10-32-22)17-6-5-16(24)7-20(17)25/h5-7,10H,8-9H2,1-4H3
InChIKeyOXFZDYNIHOEAMC-UHFFFAOYSA-N
XLogP6.57
TPSA88.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.41
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]propanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]propanenitrile?
The IUPAC name of 2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]propanenitrile (CID 2477976) is 2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]propanenitrile.
What is the SMILES notation for 2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]propanenitrile?
The canonical SMILES for 2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]propanenitrile is Cc1noc(C)c1CC(C#N)(Cc1c(C)noc1C)c1nc(-c2ccc(Cl)cc2Cl)cs1.
What is the InChIKey of 2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]propanenitrile?
The InChIKey is OXFZDYNIHOEAMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N4O2S/c1-12-18(14(3)30-28-12)8-23(11-26,9-19-13(2)29-31-15(19)4)22-27-21(10-32-22)17-6-5-16(24)7-20(17)25/h5-7,10H,8-9H2,1-4H3.
What are the key properties of 2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]propanenitrile?
2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]propanenitrile has a molecular weight of 487.41 g/mol, XLogP of 6.57, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]propanenitrile is sourced from PubChem (CID 2477976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).