5-[2-(2,4-dichlorophenyl)ethylamino]-3-methyl-1,2-thiazole-4-carbonitrile

C13H11Cl2N3S — CID 79375694

IUPAC5-[2-(2,4-dichlorophenyl)ethylamino]-3-methyl-1,2-thiazole-4-carbonitrile
SMILESCc1nsc(NCCc2ccc(Cl)cc2Cl)c1C#N
InChIInChI=1S/C13H11Cl2N3S/c1-8-11(7-16)13(19-18-8)17-5-4-9-2-3-10(14)6-12(9)15/h2-3,6,17H,4-5H2,1H3
InChIKeyBRLOVTRFRKBAFS-UHFFFAOYSA-N
MW312.23 g/mol
LogP4.28
Rot. Bonds4

About 5-[2-(2,4-dichlorophenyl)ethylamino]-3-methyl-1,2-thiazole-4-carbonitrile

5-[2-(2,4-dichlorophenyl)ethylamino]-3-methyl-1,2-thiazole-4-carbonitrile (PubChem CID 79375694) has the molecular formula C13H11Cl2N3S and a molecular weight of 312.23 g/mol. Its IUPAC name is 5-[2-(2,4-dichlorophenyl)ethylamino]-3-methyl-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name5-[2-(2,4-dichlorophenyl)ethylamino]-3-methyl-1,2-thiazole-4-carbonitrile
PubChem CID79375694
Molecular FormulaC13H11Cl2N3S
Molecular Weight312.23 g/mol
Exact Mass311.01
IUPAC Name5-[2-(2,4-dichlorophenyl)ethylamino]-3-methyl-1,2-thiazole-4-carbonitrile
SMILESCc1nsc(NCCc2ccc(Cl)cc2Cl)c1C#N
InChIInChI=1S/C13H11Cl2N3S/c1-8-11(7-16)13(19-18-8)17-5-4-9-2-3-10(14)6-12(9)15/h2-3,6,17H,4-5H2,1H3
InChIKeyBRLOVTRFRKBAFS-UHFFFAOYSA-N
XLogP4.28
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.23
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(2,4-dichlorophenyl)ethylamino]-2,6-dimethylpyridine-3-carbonitrile
CID 81061197
2-[2-(2,4-dichlorophenyl)ethylamino]-4,6-dimethylpyridine-3-carbonitrile
CID 43395438
5-(2,4-dichloroanilino)-3-methyl-1,2-thiazole-4-carbonitrile
CID 79376487
5-[2-(2,4-dichlorophenyl)ethylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79402437
5-(5-chloro-2-methylanilino)-3-methyl-1,2-thiazole-4-carbonitrile
CID 79375615
3-methyl-5-(2-thiophen-2-ylethylamino)-1,2-thiazole-4-carbonitrile
CID 79375455
3-methyl-5-(2-pyridin-2-ylethylamino)-1,2-thiazole-4-carbonitrile
CID 79376309
3-chloro-4-[2-(2,4-dichlorophenyl)ethylamino]benzonitrile
CID 63511428
3-methyl-5-(4,4,4-trifluorobutylamino)-1,2-thiazole-4-carbonitrile
CID 115522986
4-[2-(2,4-dichlorophenyl)ethylamino]-2-fluorobenzonitrile
CID 115367084
5-(2,2-dimethylpropylamino)-3-methyl-1,2-thiazole-4-carbonitrile
CID 79375791
2-[2-(2,4-dichlorophenyl)ethylamino]pyridine-3-carbonitrile
CID 26472030

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,4-dichlorophenyl)ethylamino]-3-methyl-1,2-thiazole-4-carbonitrile?
The IUPAC name of 5-[2-(2,4-dichlorophenyl)ethylamino]-3-methyl-1,2-thiazole-4-carbonitrile (CID 79375694) is 5-[2-(2,4-dichlorophenyl)ethylamino]-3-methyl-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 5-[2-(2,4-dichlorophenyl)ethylamino]-3-methyl-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 5-[2-(2,4-dichlorophenyl)ethylamino]-3-methyl-1,2-thiazole-4-carbonitrile is Cc1nsc(NCCc2ccc(Cl)cc2Cl)c1C#N.
What is the InChIKey of 5-[2-(2,4-dichlorophenyl)ethylamino]-3-methyl-1,2-thiazole-4-carbonitrile?
The InChIKey is BRLOVTRFRKBAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2N3S/c1-8-11(7-16)13(19-18-8)17-5-4-9-2-3-10(14)6-12(9)15/h2-3,6,17H,4-5H2,1H3.
What are the key properties of 5-[2-(2,4-dichlorophenyl)ethylamino]-3-methyl-1,2-thiazole-4-carbonitrile?
5-[2-(2,4-dichlorophenyl)ethylamino]-3-methyl-1,2-thiazole-4-carbonitrile has a molecular weight of 312.23 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,4-dichlorophenyl)ethylamino]-3-methyl-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 79375694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).