4-[(5-chloro-2,4-dimethoxyanilino)methyl]-1,3-thiazole-2-carboxylic acid

C13H13ClN2O4S — CID 103233204

IUPAC4-[(5-chloro-2,4-dimethoxyanilino)methyl]-1,3-thiazole-2-carboxylic acid
SMILESCOc1cc(OC)c(NCc2csc(C(=O)O)n2)cc1Cl
InChIInChI=1S/C13H13ClN2O4S/c1-19-10-4-11(20-2)9(3-8(10)14)15-5-7-6-21-12(16-7)13(17)18/h3-4,6,15H,5H2,1-2H3,(H,17,18)
InChIKeyCOBQCCSYIOFXNM-UHFFFAOYSA-N
MW328.78 g/mol
LogP3.12
Rot. Bonds6

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

4-[(5-chloro-2,4-dimethoxyanilino)methyl]-1,3-thiazole-2-carboxylic acid (PubChem CID 103233204) has the molecular formula C13H13ClN2O4S and a molecular weight of 328.78 g/mol. Its IUPAC name is 4-[(5-chloro-2,4-dimethoxyanilino)methyl]-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-[(5-chloro-2,4-dimethoxyanilino)methyl]-1,3-thiazole-2-carboxylic acid
PubChem CID103233204
Molecular FormulaC13H13ClN2O4S
Molecular Weight328.78 g/mol
Exact Mass328.03
IUPAC Name4-[(5-chloro-2,4-dimethoxyanilino)methyl]-1,3-thiazole-2-carboxylic acid
SMILESCOc1cc(OC)c(NCc2csc(C(=O)O)n2)cc1Cl
InChIInChI=1S/C13H13ClN2O4S/c1-19-10-4-11(20-2)9(3-8(10)14)15-5-7-6-21-12(16-7)13(17)18/h3-4,6,15H,5H2,1-2H3,(H,17,18)
InChIKeyCOBQCCSYIOFXNM-UHFFFAOYSA-N
XLogP3.12
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.78
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-[(4-chloro-2,5-dimethoxyanilino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103232391
4-[[(3,4-dimethoxyphenyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103238935
4-[[2-chloro-5-(trifluoromethyl)anilino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103231331
4-[(2,4,5-trifluoroanilino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103249586
4-[(2,3,4,5,6-pentafluoroanilino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103260899
4-[[2-(trifluoromethoxy)anilino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103233530
2-methoxy-4-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline
CID 54865790
4-[(hydroxyamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103282713
4-[[[(1S)-1-(2-methoxyphenyl)ethyl]amino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103257697
2-(5-chloro-2,4-dimethoxyanilino)acetamide
CID 28576076
4-[(2-bromo-5-fluoroanilino)methyl]-1,3-thiazole-2-carboxylic acid
CID 107636661
4-[[2-chloro-6-(trifluoromethyl)anilino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103230248

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-2,4-dimethoxyanilino)methyl]-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 4-[(5-chloro-2,4-dimethoxyanilino)methyl]-1,3-thiazole-2-carboxylic acid (CID 103233204) is 4-[(5-chloro-2,4-dimethoxyanilino)methyl]-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 4-[(5-chloro-2,4-dimethoxyanilino)methyl]-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 4-[(5-chloro-2,4-dimethoxyanilino)methyl]-1,3-thiazole-2-carboxylic acid is COc1cc(OC)c(NCc2csc(C(=O)O)n2)cc1Cl.
What is the InChIKey of 4-[(5-chloro-2,4-dimethoxyanilino)methyl]-1,3-thiazole-2-carboxylic acid?
The InChIKey is COBQCCSYIOFXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O4S/c1-19-10-4-11(20-2)9(3-8(10)14)15-5-7-6-21-12(16-7)13(17)18/h3-4,6,15H,5H2,1-2H3,(H,17,18).
What are the key properties of 4-[(5-chloro-2,4-dimethoxyanilino)methyl]-1,3-thiazole-2-carboxylic acid?
4-[(5-chloro-2,4-dimethoxyanilino)methyl]-1,3-thiazole-2-carboxylic acid has a molecular weight of 328.78 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-2,4-dimethoxyanilino)methyl]-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 103233204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).