2-amino-4-[methyl(1,3-thiazol-4-ylmethyl)amino]benzoic acid

C12H13N3O2S — CID 104500473

IUPAC2-amino-4-[methyl(1,3-thiazol-4-ylmethyl)amino]benzoic acid
SMILESCN(Cc1cscn1)c1ccc(C(=O)O)c(N)c1
InChIInChI=1S/C12H13N3O2S/c1-15(5-8-6-18-7-14-8)9-2-3-10(12(16)17)11(13)4-9/h2-4,6-7H,5,13H2,1H3,(H,16,17)
InChIKeyRPMYZOZURIKJGE-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.06
Rot. Bonds4

About 2-amino-4-[methyl(1,3-thiazol-4-ylmethyl)amino]benzoic acid

2-amino-4-[methyl(1,3-thiazol-4-ylmethyl)amino]benzoic acid (PubChem CID 104500473) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is 2-amino-4-[methyl(1,3-thiazol-4-ylmethyl)amino]benzoic acid.

Molecular Properties

Compound Name2-amino-4-[methyl(1,3-thiazol-4-ylmethyl)amino]benzoic acid
PubChem CID104500473
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name2-amino-4-[methyl(1,3-thiazol-4-ylmethyl)amino]benzoic acid
SMILESCN(Cc1cscn1)c1ccc(C(=O)O)c(N)c1
InChIInChI=1S/C12H13N3O2S/c1-15(5-8-6-18-7-14-8)9-2-3-10(12(16)17)11(13)4-9/h2-4,6-7H,5,13H2,1H3,(H,16,17)
InChIKeyRPMYZOZURIKJGE-UHFFFAOYSA-N
XLogP2.06
TPSA79.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[methyl(1,3-thiazol-4-ylmethyl)amino]benzoic acid?
The IUPAC name of 2-amino-4-[methyl(1,3-thiazol-4-ylmethyl)amino]benzoic acid (CID 104500473) is 2-amino-4-[methyl(1,3-thiazol-4-ylmethyl)amino]benzoic acid.
What is the SMILES notation for 2-amino-4-[methyl(1,3-thiazol-4-ylmethyl)amino]benzoic acid?
The canonical SMILES for 2-amino-4-[methyl(1,3-thiazol-4-ylmethyl)amino]benzoic acid is CN(Cc1cscn1)c1ccc(C(=O)O)c(N)c1.
What is the InChIKey of 2-amino-4-[methyl(1,3-thiazol-4-ylmethyl)amino]benzoic acid?
The InChIKey is RPMYZOZURIKJGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-15(5-8-6-18-7-14-8)9-2-3-10(12(16)17)11(13)4-9/h2-4,6-7H,5,13H2,1H3,(H,16,17).
What are the key properties of 2-amino-4-[methyl(1,3-thiazol-4-ylmethyl)amino]benzoic acid?
2-amino-4-[methyl(1,3-thiazol-4-ylmethyl)amino]benzoic acid has a molecular weight of 263.32 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[methyl(1,3-thiazol-4-ylmethyl)amino]benzoic acid is sourced from PubChem (CID 104500473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).