5-[(2,4-dichlorobenzoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid

C13H10Cl2N2O3S — CID 79397478

IUPAC5-[(2,4-dichlorobenzoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(N(C)C(=O)c2ccc(Cl)cc2Cl)c1C(=O)O
InChIInChI=1S/C13H10Cl2N2O3S/c1-6-10(13(19)20)12(21-16-6)17(2)11(18)8-4-3-7(14)5-9(8)15/h3-5H,1-2H3,(H,19,20)
InChIKeyMJFLGGFWPXDQTE-UHFFFAOYSA-N
MW345.21 g/mol
LogP3.73
Rot. Bonds3

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

5-[(2,4-dichlorobenzoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid (PubChem CID 79397478) has the molecular formula C13H10Cl2N2O3S and a molecular weight of 345.21 g/mol. Its IUPAC name is 5-[(2,4-dichlorobenzoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(2,4-dichlorobenzoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
PubChem CID79397478
Molecular FormulaC13H10Cl2N2O3S
Molecular Weight345.21 g/mol
Exact Mass343.98
IUPAC Name5-[(2,4-dichlorobenzoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(N(C)C(=O)c2ccc(Cl)cc2Cl)c1C(=O)O
InChIInChI=1S/C13H10Cl2N2O3S/c1-6-10(13(19)20)12(21-16-6)17(2)11(18)8-4-3-7(14)5-9(8)15/h3-5H,1-2H3,(H,19,20)
InChIKeyMJFLGGFWPXDQTE-UHFFFAOYSA-N
XLogP3.73
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.21
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,4-dichlorobenzoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 5-[(2,4-dichlorobenzoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid (CID 79397478) is 5-[(2,4-dichlorobenzoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[(2,4-dichlorobenzoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[(2,4-dichlorobenzoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid is Cc1nsc(N(C)C(=O)c2ccc(Cl)cc2Cl)c1C(=O)O.
What is the InChIKey of 5-[(2,4-dichlorobenzoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The InChIKey is MJFLGGFWPXDQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2N2O3S/c1-6-10(13(19)20)12(21-16-6)17(2)11(18)8-4-3-7(14)5-9(8)15/h3-5H,1-2H3,(H,19,20).
What are the key properties of 5-[(2,4-dichlorobenzoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid?
5-[(2,4-dichlorobenzoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid has a molecular weight of 345.21 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,4-dichlorobenzoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 79397478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).