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

C13H12Cl2N2O2S — CID 80569495

IUPAC2-[1-(2,4-dichlorophenyl)ethylamino]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(NC(C)c2ccc(Cl)cc2Cl)sc1C(=O)O
InChIInChI=1S/C13H12Cl2N2O2S/c1-6(9-4-3-8(14)5-10(9)15)16-13-17-7(2)11(20-13)12(18)19/h3-6H,1-2H3,(H,16,17)(H,18,19)
InChIKeyURBBPTHTNWSFKY-UHFFFAOYSA-N
MW331.22 g/mol
LogP4.63
Rot. Bonds4

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

2-[1-(2,4-dichlorophenyl)ethylamino]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 80569495) has the molecular formula C13H12Cl2N2O2S and a molecular weight of 331.22 g/mol. Its IUPAC name is 2-[1-(2,4-dichlorophenyl)ethylamino]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[1-(2,4-dichlorophenyl)ethylamino]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID80569495
Molecular FormulaC13H12Cl2N2O2S
Molecular Weight331.22 g/mol
Exact Mass330.00
IUPAC Name2-[1-(2,4-dichlorophenyl)ethylamino]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(NC(C)c2ccc(Cl)cc2Cl)sc1C(=O)O
InChIInChI=1S/C13H12Cl2N2O2S/c1-6(9-4-3-8(14)5-10(9)15)16-13-17-7(2)11(20-13)12(18)19/h3-6H,1-2H3,(H,16,17)(H,18,19)
InChIKeyURBBPTHTNWSFKY-UHFFFAOYSA-N
XLogP4.63
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.22
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(2-chlorophenyl)ethylamino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 80569922
5-chloro-N-[1-(2,4-dichlorophenyl)ethyl]-1,3-benzothiazol-2-amine
CID 43306407
2-[1-(furan-2-yl)ethylamino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 80570272
ethyl 2-[1-(2,4-dichlorophenyl)ethylamino]-1,3-thiazole-4-carboxylate
CID 78943001
2-[1-(2,4-dichlorophenyl)ethylamino]-5-methylbenzoic acid
CID 63528171
5-chloro-4-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 164838647
5-chloro-N-[1-(2,4-dichlorophenyl)ethyl]-2,6-dimethylpyrimidin-4-amine
CID 167565538
3-tert-butyl-N-[1-(2,4-dichlorophenyl)ethyl]-1,2,4-thiadiazol-5-amine
CID 65272589
1-[2-(2,4-dichloroanilino)-4-methyl-1,3-thiazol-5-yl]ethanone
CID 4185103
N-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-1,3-benzothiazol-6-amine
CID 43682693
6-chloro-N-[1-(2,4-dichlorophenyl)ethyl]-2-methylpyrimidin-4-amine
CID 62481913
2,6-dichloro-N-[1-(2,4-dichlorophenyl)ethyl]pyridine-4-carboxamide
CID 43235797

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,4-dichlorophenyl)ethylamino]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[1-(2,4-dichlorophenyl)ethylamino]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 80569495) is 2-[1-(2,4-dichlorophenyl)ethylamino]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[1-(2,4-dichlorophenyl)ethylamino]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[1-(2,4-dichlorophenyl)ethylamino]-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(NC(C)c2ccc(Cl)cc2Cl)sc1C(=O)O.
What is the InChIKey of 2-[1-(2,4-dichlorophenyl)ethylamino]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is URBBPTHTNWSFKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N2O2S/c1-6(9-4-3-8(14)5-10(9)15)16-13-17-7(2)11(20-13)12(18)19/h3-6H,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 2-[1-(2,4-dichlorophenyl)ethylamino]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[1-(2,4-dichlorophenyl)ethylamino]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 331.22 g/mol, XLogP of 4.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,4-dichlorophenyl)ethylamino]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 80569495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).