4-amino-2-[(5-methyl-1,3-thiazol-2-yl)methylamino]benzoic acid

C12H13N3O2S — CID 114129024

IUPAC4-amino-2-[(5-methyl-1,3-thiazol-2-yl)methylamino]benzoic acid
SMILESCc1cnc(CNc2cc(N)ccc2C(=O)O)s1
InChIInChI=1S/C12H13N3O2S/c1-7-5-15-11(18-7)6-14-10-4-8(13)2-3-9(10)12(16)17/h2-5,14H,6,13H2,1H3,(H,16,17)
InChIKeyOVVVVKWDCGOASL-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.34
Rot. Bonds4

About 4-amino-2-[(5-methyl-1,3-thiazol-2-yl)methylamino]benzoic acid

4-amino-2-[(5-methyl-1,3-thiazol-2-yl)methylamino]benzoic acid (PubChem CID 114129024) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is 4-amino-2-[(5-methyl-1,3-thiazol-2-yl)methylamino]benzoic acid.

Molecular Properties

Compound Name4-amino-2-[(5-methyl-1,3-thiazol-2-yl)methylamino]benzoic acid
PubChem CID114129024
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name4-amino-2-[(5-methyl-1,3-thiazol-2-yl)methylamino]benzoic acid
SMILESCc1cnc(CNc2cc(N)ccc2C(=O)O)s1
InChIInChI=1S/C12H13N3O2S/c1-7-5-15-11(18-7)6-14-10-4-8(13)2-3-9(10)12(16)17/h2-5,14H,6,13H2,1H3,(H,16,17)
InChIKeyOVVVVKWDCGOASL-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

5-amino-2-[(5-methyl-1,3-thiazol-2-yl)methylamino]benzonitrile
CID 114127047
4-amino-2-[(5-methylthiophene-2-carbonyl)amino]benzoic acid
CID 55178097
(5-methyl-1,3-thiazol-2-yl)methylurea
CID 103708250
4-amino-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzoic acid
CID 106039434
1-amino-N-[(5-methyl-1,3-thiazol-2-yl)methyl]cyclopropane-1-carboxamide
CID 103814757
1-methoxy-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea
CID 130678537
4-amino-2-(3,3-dimethylbutanoylamino)benzoic acid
CID 63116322
3-amino-3-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]butanamide
CID 103814782
3-amino-N-[(5-methyl-1,3-thiazol-2-yl)methyl]benzenesulfonamide
CID 104868457
4-amino-2-(thiolan-2-ylmethylamino)benzoic acid
CID 80585996
2-amino-N-[(5-methyl-1,3-thiazol-2-yl)methyl]pyridine-3-carboxamide
CID 82546789
4-amino-2-[2-(5-bromothiophen-2-yl)ethylamino]benzoic acid
CID 106039749

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(5-methyl-1,3-thiazol-2-yl)methylamino]benzoic acid?
The IUPAC name of 4-amino-2-[(5-methyl-1,3-thiazol-2-yl)methylamino]benzoic acid (CID 114129024) is 4-amino-2-[(5-methyl-1,3-thiazol-2-yl)methylamino]benzoic acid.
What is the SMILES notation for 4-amino-2-[(5-methyl-1,3-thiazol-2-yl)methylamino]benzoic acid?
The canonical SMILES for 4-amino-2-[(5-methyl-1,3-thiazol-2-yl)methylamino]benzoic acid is Cc1cnc(CNc2cc(N)ccc2C(=O)O)s1.
What is the InChIKey of 4-amino-2-[(5-methyl-1,3-thiazol-2-yl)methylamino]benzoic acid?
The InChIKey is OVVVVKWDCGOASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-7-5-15-11(18-7)6-14-10-4-8(13)2-3-9(10)12(16)17/h2-5,14H,6,13H2,1H3,(H,16,17).
What are the key properties of 4-amino-2-[(5-methyl-1,3-thiazol-2-yl)methylamino]benzoic acid?
4-amino-2-[(5-methyl-1,3-thiazol-2-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-2-[(5-methyl-1,3-thiazol-2-yl)methylamino]benzoic acid is sourced from PubChem (CID 114129024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).