ethyl 3-amino-2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]benzoate

C14H17N3O2S — CID 115934370

IUPACethyl 3-amino-2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]benzoate
SMILESCCOC(=O)c1cccc(N)c1Nc1nc(C)c(C)s1
InChIInChI=1S/C14H17N3O2S/c1-4-19-13(18)10-6-5-7-11(15)12(10)17-14-16-8(2)9(3)20-14/h5-7H,4,15H2,1-3H3,(H,16,17)
InChIKeyTXPJVDDSKAXQHE-UHFFFAOYSA-N
MW291.38 g/mol
LogP3.26
Rot. Bonds4

About ethyl 3-amino-2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]benzoate

ethyl 3-amino-2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]benzoate (PubChem CID 115934370) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is ethyl 3-amino-2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]benzoate.

Molecular Properties

Compound Nameethyl 3-amino-2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]benzoate
PubChem CID115934370
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Nameethyl 3-amino-2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]benzoate
SMILESCCOC(=O)c1cccc(N)c1Nc1nc(C)c(C)s1
InChIInChI=1S/C14H17N3O2S/c1-4-19-13(18)10-6-5-7-11(15)12(10)17-14-16-8(2)9(3)20-14/h5-7H,4,15H2,1-3H3,(H,16,17)
InChIKeyTXPJVDDSKAXQHE-UHFFFAOYSA-N
XLogP3.26
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 53.26
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

ethyl 3-amino-2-[(4-propan-2-yl-1,3-thiazol-2-yl)amino]benzoate
CID 115934414
ethyl 3-amino-2-(2,6-dibromoanilino)benzoate
CID 107602732
ethyl 3-amino-2-(2-methylanilino)benzoate
CID 115934055
methyl 3-amino-2-[(5-methyl-1,3-thiazol-2-yl)amino]benzoate
CID 112577790
ethyl 2-(2,6-difluoroanilino)-5-methyl-1,3-thiazole-4-carboxylate
CID 116526443
ethyl 3-amino-2-(2-methoxyanilino)benzoate
CID 115933822
ethyl 3-amino-2-(pentan-3-ylamino)benzoate
CID 112577629
ethyl 3-amino-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]benzoate
CID 115934703
ethyl 3-amino-2-[(1-ethylpyrazol-4-yl)amino]benzoate
CID 115934164
ethyl 3-amino-2-(5-bromo-2-methylanilino)benzoate
CID 115934212
ethyl 3-amino-2-(pyridin-4-ylmethylamino)benzoate
CID 115934090
ethyl 2-(2-acetamidoethylamino)-3-aminobenzoate
CID 112578138

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]benzoate?
The IUPAC name of ethyl 3-amino-2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]benzoate (CID 115934370) is ethyl 3-amino-2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]benzoate.
What is the SMILES notation for ethyl 3-amino-2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]benzoate?
The canonical SMILES for ethyl 3-amino-2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]benzoate is CCOC(=O)c1cccc(N)c1Nc1nc(C)c(C)s1.
What is the InChIKey of ethyl 3-amino-2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]benzoate?
The InChIKey is TXPJVDDSKAXQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-4-19-13(18)10-6-5-7-11(15)12(10)17-14-16-8(2)9(3)20-14/h5-7H,4,15H2,1-3H3,(H,16,17).
What are the key properties of ethyl 3-amino-2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]benzoate?
ethyl 3-amino-2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]benzoate has a molecular weight of 291.38 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]benzoate is sourced from PubChem (CID 115934370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).