5-amino-2-[methyl(1,3-thiazol-5-ylmethyl)amino]benzoic acid

C12H13N3O2S — CID 112640965

IUPAC5-amino-2-[methyl(1,3-thiazol-5-ylmethyl)amino]benzoic acid
SMILESCN(Cc1cncs1)c1ccc(N)cc1C(=O)O
InChIInChI=1S/C12H13N3O2S/c1-15(6-9-5-14-7-18-9)11-3-2-8(13)4-10(11)12(16)17/h2-5,7H,6,13H2,1H3,(H,16,17)
InChIKeyWNAXCLVKXNRROU-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.06
Rot. Bonds4

About 5-amino-2-[methyl(1,3-thiazol-5-ylmethyl)amino]benzoic acid

5-amino-2-[methyl(1,3-thiazol-5-ylmethyl)amino]benzoic acid (PubChem CID 112640965) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is 5-amino-2-[methyl(1,3-thiazol-5-ylmethyl)amino]benzoic acid.

Molecular Properties

Compound Name5-amino-2-[methyl(1,3-thiazol-5-ylmethyl)amino]benzoic acid
PubChem CID112640965
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name5-amino-2-[methyl(1,3-thiazol-5-ylmethyl)amino]benzoic acid
SMILESCN(Cc1cncs1)c1ccc(N)cc1C(=O)O
InChIInChI=1S/C12H13N3O2S/c1-15(6-9-5-14-7-18-9)11-3-2-8(13)4-10(11)12(16)17/h2-5,7H,6,13H2,1H3,(H,16,17)
InChIKeyWNAXCLVKXNRROU-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': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

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CID 103038310
5-amino-2-[(2-chloro-6-fluorophenyl)methyl-methylamino]benzoic acid
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5-amino-2-[(5-chlorothiophen-2-yl)methyl-methylamino]benzamide
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5-amino-2-[(3-hydroxypyridine-4-carbonyl)-methylamino]benzoic acid
CID 81439191
5-amino-2-[methyl-[2-(trifluoromethylsulfanyl)ethyl]amino]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[methyl(1,3-thiazol-5-ylmethyl)amino]benzoic acid?
The IUPAC name of 5-amino-2-[methyl(1,3-thiazol-5-ylmethyl)amino]benzoic acid (CID 112640965) is 5-amino-2-[methyl(1,3-thiazol-5-ylmethyl)amino]benzoic acid.
What is the SMILES notation for 5-amino-2-[methyl(1,3-thiazol-5-ylmethyl)amino]benzoic acid?
The canonical SMILES for 5-amino-2-[methyl(1,3-thiazol-5-ylmethyl)amino]benzoic acid is CN(Cc1cncs1)c1ccc(N)cc1C(=O)O.
What is the InChIKey of 5-amino-2-[methyl(1,3-thiazol-5-ylmethyl)amino]benzoic acid?
The InChIKey is WNAXCLVKXNRROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-15(6-9-5-14-7-18-9)11-3-2-8(13)4-10(11)12(16)17/h2-5,7H,6,13H2,1H3,(H,16,17).
What are the key properties of 5-amino-2-[methyl(1,3-thiazol-5-ylmethyl)amino]benzoic acid?
5-amino-2-[methyl(1,3-thiazol-5-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 5-amino-2-[methyl(1,3-thiazol-5-ylmethyl)amino]benzoic acid is sourced from PubChem (CID 112640965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).