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

C13H12Cl2N2O2S — CID 79402437

IUPAC5-[2-(2,4-dichlorophenyl)ethylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(NCCc2ccc(Cl)cc2Cl)c1C(=O)O
InChIInChI=1S/C13H12Cl2N2O2S/c1-7-11(13(18)19)12(20-17-7)16-5-4-8-2-3-9(14)6-10(8)15/h2-3,6,16H,4-5H2,1H3,(H,18,19)
InChIKeyNVGIGDCZBFFOJY-UHFFFAOYSA-N
MW331.22 g/mol
LogP4.11
Rot. Bonds5

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

5-[2-(2,4-dichlorophenyl)ethylamino]-3-methyl-1,2-thiazole-4-carboxylic acid (PubChem CID 79402437) has the molecular formula C13H12Cl2N2O2S and a molecular weight of 331.22 g/mol. Its IUPAC name is 5-[2-(2,4-dichlorophenyl)ethylamino]-3-methyl-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[2-(2,4-dichlorophenyl)ethylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
PubChem CID79402437
Molecular FormulaC13H12Cl2N2O2S
Molecular Weight331.22 g/mol
Exact Mass330.00
IUPAC Name5-[2-(2,4-dichlorophenyl)ethylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(NCCc2ccc(Cl)cc2Cl)c1C(=O)O
InChIInChI=1S/C13H12Cl2N2O2S/c1-7-11(13(18)19)12(20-17-7)16-5-4-8-2-3-9(14)6-10(8)15/h2-3,6,16H,4-5H2,1H3,(H,18,19)
InChIKeyNVGIGDCZBFFOJY-UHFFFAOYSA-N
XLogP4.11
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.22
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-5-(2-phenylethylamino)-1,2-thiazole-4-carboxylic acid
CID 79402917
5-[2-(2,4-dichlorophenyl)ethylamino]-3-methyl-1,2-thiazole-4-carbonitrile
CID 79375694
5-[(4-chloro-2-fluorophenyl)sulfonylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 60869980
2-[2-(2,4-dichlorophenyl)ethylamino]-1,3-thiazole-5-carboxylic acid
CID 80571729
5-[2-(dimethylamino)ethylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79402590
3-methyl-5-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-1,2-thiazole-4-carboxylic acid
CID 79401907
1-[5-(2,4-dichloroanilino)-3-methyl-1,2-thiazol-4-yl]ethanone
CID 79376164
5-[2-(methanesulfonamido)ethylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79402056
3-[2-(2,4-dichlorophenyl)ethylamino]-2,2-dimethylpropanoic acid
CID 79629031
5-[[2-(3-chlorophenoxy)acetyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 60870143
4-[2-(2,4-dichlorophenyl)ethylamino]-N-propan-2-ylpyridine-2-carboxamide
CID 109201372
2-[2-(2,4-dichlorophenyl)ethylamino]-3-fluorobenzoic acid
CID 63537644

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,4-dichlorophenyl)ethylamino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 5-[2-(2,4-dichlorophenyl)ethylamino]-3-methyl-1,2-thiazole-4-carboxylic acid (CID 79402437) is 5-[2-(2,4-dichlorophenyl)ethylamino]-3-methyl-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[2-(2,4-dichlorophenyl)ethylamino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[2-(2,4-dichlorophenyl)ethylamino]-3-methyl-1,2-thiazole-4-carboxylic acid is Cc1nsc(NCCc2ccc(Cl)cc2Cl)c1C(=O)O.
What is the InChIKey of 5-[2-(2,4-dichlorophenyl)ethylamino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The InChIKey is NVGIGDCZBFFOJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N2O2S/c1-7-11(13(18)19)12(20-17-7)16-5-4-8-2-3-9(14)6-10(8)15/h2-3,6,16H,4-5H2,1H3,(H,18,19).
What are the key properties of 5-[2-(2,4-dichlorophenyl)ethylamino]-3-methyl-1,2-thiazole-4-carboxylic acid?
5-[2-(2,4-dichlorophenyl)ethylamino]-3-methyl-1,2-thiazole-4-carboxylic acid has a molecular weight of 331.22 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 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-carboxylic acid is sourced from PubChem (CID 79402437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).