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

C12H13N3O2S — CID 82785079

IUPAC4-amino-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoic acid
SMILESCc1nc(CNc2cc(C(=O)O)ccc2N)cs1
InChIInChI=1S/C12H13N3O2S/c1-7-15-9(6-18-7)5-14-11-4-8(12(16)17)2-3-10(11)13/h2-4,6,14H,5,13H2,1H3,(H,16,17)
InChIKeyTWHVQNYFWISSJS-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.34
Rot. Bonds4

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

4-amino-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoic acid (PubChem CID 82785079) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is 4-amino-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoic acid.

Molecular Properties

Compound Name4-amino-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoic acid
PubChem CID82785079
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name4-amino-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoic acid
SMILESCc1nc(CNc2cc(C(=O)O)ccc2N)cs1
InChIInChI=1S/C12H13N3O2S/c1-7-15-9(6-18-7)5-14-11-4-8(12(16)17)2-3-10(11)13/h2-4,6,14H,5,13H2,1H3,(H,16,17)
InChIKeyTWHVQNYFWISSJS-UHFFFAOYSA-N
XLogP2.34
TPSA88.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoic acid
CID 43736143
4-chloro-2-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,2-diamine
CID 115468699
4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoic acid
CID 43139161
4-amino-N-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzenesulfonamide
CID 82898098
2-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,2-diamine
CID 61281093
4-[(2-methyl-1,3-thiazol-4-yl)methylamino]quinoline-2-carboxylic acid
CID 63377198
3-fluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzoic acid
CID 106042806
4-amino-3-[(3-methyl-2-pyridinyl)methylamino]benzoic acid
CID 82795636
3-amino-4-fluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide
CID 61282063
4-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzoic acid
CID 114139058
4-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(trifluoromethyl)benzene-1,4-diamine
CID 61281277
3-amino-4-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzamide
CID 106035993

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoic acid?
The IUPAC name of 4-amino-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoic acid (CID 82785079) is 4-amino-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoic acid.
What is the SMILES notation for 4-amino-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoic acid?
The canonical SMILES for 4-amino-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoic acid is Cc1nc(CNc2cc(C(=O)O)ccc2N)cs1.
What is the InChIKey of 4-amino-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoic acid?
The InChIKey is TWHVQNYFWISSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-7-15-9(6-18-7)5-14-11-4-8(12(16)17)2-3-10(11)13/h2-4,6,14H,5,13H2,1H3,(H,16,17).
What are the key properties of 4-amino-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoic acid?
4-amino-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoic acid has a molecular weight of 263.32 g/mol, XLogP of 2.34, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoic acid is sourced from PubChem (CID 82785079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).