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

C12H10Cl2N2O2S — CID 9149251

IUPAC2-[(2,4-dichlorophenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(NCc2ccc(Cl)cc2Cl)sc1C(=O)O
InChIInChI=1S/C12H10Cl2N2O2S/c1-6-10(11(17)18)19-12(16-6)15-5-7-2-3-8(13)4-9(7)14/h2-4H,5H2,1H3,(H,15,16)(H,17,18)
InChIKeyCHDSFQQAETUAFI-UHFFFAOYSA-N
MW317.20 g/mol
LogP4.07
Rot. Bonds4

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

2-[(2,4-dichlorophenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 9149251) has the molecular formula C12H10Cl2N2O2S and a molecular weight of 317.20 g/mol. Its IUPAC name is 2-[(2,4-dichlorophenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(2,4-dichlorophenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID9149251
Molecular FormulaC12H10Cl2N2O2S
Molecular Weight317.20 g/mol
Exact Mass315.98
IUPAC Name2-[(2,4-dichlorophenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(NCc2ccc(Cl)cc2Cl)sc1C(=O)O
InChIInChI=1S/C12H10Cl2N2O2S/c1-6-10(11(17)18)19-12(16-6)15-5-7-2-3-8(13)4-9(7)14/h2-4H,5H2,1H3,(H,15,16)(H,17,18)
InChIKeyCHDSFQQAETUAFI-UHFFFAOYSA-N
XLogP4.07
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.20
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dichlorophenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(2,4-dichlorophenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 9149251) is 2-[(2,4-dichlorophenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(2,4-dichlorophenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(2,4-dichlorophenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(NCc2ccc(Cl)cc2Cl)sc1C(=O)O.
What is the InChIKey of 2-[(2,4-dichlorophenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is CHDSFQQAETUAFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2N2O2S/c1-6-10(11(17)18)19-12(16-6)15-5-7-2-3-8(13)4-9(7)14/h2-4H,5H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-[(2,4-dichlorophenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[(2,4-dichlorophenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 317.20 g/mol, XLogP of 4.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dichlorophenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 9149251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).