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

C12H10Cl2N2O2S — CID 80571729

IUPAC2-[2-(2,4-dichlorophenyl)ethylamino]-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(NCCc2ccc(Cl)cc2Cl)s1
InChIInChI=1S/C12H10Cl2N2O2S/c13-8-2-1-7(9(14)5-8)3-4-15-12-16-6-10(19-12)11(17)18/h1-2,5-6H,3-4H2,(H,15,16)(H,17,18)
InChIKeyRIGGYRJNDKFZEZ-UHFFFAOYSA-N
MW317.20 g/mol
LogP3.80
Rot. Bonds5

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

2-[2-(2,4-dichlorophenyl)ethylamino]-1,3-thiazole-5-carboxylic acid (PubChem CID 80571729) has the molecular formula C12H10Cl2N2O2S and a molecular weight of 317.20 g/mol. Its IUPAC name is 2-[2-(2,4-dichlorophenyl)ethylamino]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-(2,4-dichlorophenyl)ethylamino]-1,3-thiazole-5-carboxylic acid
PubChem CID80571729
Molecular FormulaC12H10Cl2N2O2S
Molecular Weight317.20 g/mol
Exact Mass315.98
IUPAC Name2-[2-(2,4-dichlorophenyl)ethylamino]-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(NCCc2ccc(Cl)cc2Cl)s1
InChIInChI=1S/C12H10Cl2N2O2S/c13-8-2-1-7(9(14)5-8)3-4-15-12-16-6-10(19-12)11(17)18/h1-2,5-6H,3-4H2,(H,15,16)(H,17,18)
InChIKeyRIGGYRJNDKFZEZ-UHFFFAOYSA-N
XLogP3.80
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.20
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,4-dichlorophenyl)ethylamino]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[2-(2,4-dichlorophenyl)ethylamino]-1,3-thiazole-5-carboxylic acid (CID 80571729) is 2-[2-(2,4-dichlorophenyl)ethylamino]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[2-(2,4-dichlorophenyl)ethylamino]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[2-(2,4-dichlorophenyl)ethylamino]-1,3-thiazole-5-carboxylic acid is O=C(O)c1cnc(NCCc2ccc(Cl)cc2Cl)s1.
What is the InChIKey of 2-[2-(2,4-dichlorophenyl)ethylamino]-1,3-thiazole-5-carboxylic acid?
The InChIKey is RIGGYRJNDKFZEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2N2O2S/c13-8-2-1-7(9(14)5-8)3-4-15-12-16-6-10(19-12)11(17)18/h1-2,5-6H,3-4H2,(H,15,16)(H,17,18).
What are the key properties of 2-[2-(2,4-dichlorophenyl)ethylamino]-1,3-thiazole-5-carboxylic acid?
2-[2-(2,4-dichlorophenyl)ethylamino]-1,3-thiazole-5-carboxylic acid has a molecular weight of 317.20 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4-dichlorophenyl)ethylamino]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 80571729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).