ethyl 2-amino-3-(1,3-thiazol-2-ylmethylamino)benzoate

C13H15N3O2S — CID 113332759

IUPACethyl 2-amino-3-(1,3-thiazol-2-ylmethylamino)benzoate
SMILESCCOC(=O)c1cccc(NCc2nccs2)c1N
InChIInChI=1S/C13H15N3O2S/c1-2-18-13(17)9-4-3-5-10(12(9)14)16-8-11-15-6-7-19-11/h3-7,16H,2,8,14H2,1H3
InChIKeyPOQVPTPFQVXCKL-UHFFFAOYSA-N
MW277.35 g/mol
LogP2.51
Rot. Bonds5

About ethyl 2-amino-3-(1,3-thiazol-2-ylmethylamino)benzoate

ethyl 2-amino-3-(1,3-thiazol-2-ylmethylamino)benzoate (PubChem CID 113332759) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is ethyl 2-amino-3-(1,3-thiazol-2-ylmethylamino)benzoate.

Molecular Properties

Compound Nameethyl 2-amino-3-(1,3-thiazol-2-ylmethylamino)benzoate
PubChem CID113332759
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Nameethyl 2-amino-3-(1,3-thiazol-2-ylmethylamino)benzoate
SMILESCCOC(=O)c1cccc(NCc2nccs2)c1N
InChIInChI=1S/C13H15N3O2S/c1-2-18-13(17)9-4-3-5-10(12(9)14)16-8-11-15-6-7-19-11/h3-7,16H,2,8,14H2,1H3
InChIKeyPOQVPTPFQVXCKL-UHFFFAOYSA-N
XLogP2.51
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3-(1,3-thiazol-2-ylmethylamino)benzamide
CID 63656612
ethyl 2-amino-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoate
CID 115545348
ethyl 2-amino-3-(pyridazin-3-ylmethylamino)benzoate
CID 106897550
ethyl 2-amino-3-[(4-bromothiophen-2-yl)methylamino]benzoate
CID 115546280
ethyl 2-amino-3-[(4-methylthiophen-3-yl)methylamino]benzoate
CID 115546612
ethyl 2-amino-3-[(2-bromophenyl)methylamino]benzoate
CID 115545042
ethyl 2-amino-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]benzoate
CID 115545666
2-(1,3-thiazol-2-ylmethylamino)benzoic acid
CID 62231705
2-methyl-3-N-(1,3-thiazol-2-ylmethyl)benzene-1,3-diamine
CID 63078164
ethyl 2-amino-3-[[2-(methylamino)-2-oxoethyl]amino]benzoate
CID 113332560
ethyl 2-amino-3-(3-methylsulfonylpropylamino)benzoate
CID 115545631
ethyl 2-amino-3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoate
CID 115544909

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-(1,3-thiazol-2-ylmethylamino)benzoate?
The IUPAC name of ethyl 2-amino-3-(1,3-thiazol-2-ylmethylamino)benzoate (CID 113332759) is ethyl 2-amino-3-(1,3-thiazol-2-ylmethylamino)benzoate.
What is the SMILES notation for ethyl 2-amino-3-(1,3-thiazol-2-ylmethylamino)benzoate?
The canonical SMILES for ethyl 2-amino-3-(1,3-thiazol-2-ylmethylamino)benzoate is CCOC(=O)c1cccc(NCc2nccs2)c1N.
What is the InChIKey of ethyl 2-amino-3-(1,3-thiazol-2-ylmethylamino)benzoate?
The InChIKey is POQVPTPFQVXCKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-2-18-13(17)9-4-3-5-10(12(9)14)16-8-11-15-6-7-19-11/h3-7,16H,2,8,14H2,1H3.
What are the key properties of ethyl 2-amino-3-(1,3-thiazol-2-ylmethylamino)benzoate?
ethyl 2-amino-3-(1,3-thiazol-2-ylmethylamino)benzoate has a molecular weight of 277.35 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-(1,3-thiazol-2-ylmethylamino)benzoate is sourced from PubChem (CID 113332759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).