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

C14H17N3O2S — CID 82785402

IUPACmethyl 4-amino-3-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]benzoate
SMILESCCc1nc(Nc2cc(C(=O)OC)ccc2N)sc1C
InChIInChI=1S/C14H17N3O2S/c1-4-11-8(2)20-14(16-11)17-12-7-9(13(18)19-3)5-6-10(12)15/h5-7H,4,15H2,1-3H3,(H,16,17)
InChIKeyCSFDPZUXEQIIAG-UHFFFAOYSA-N
MW291.38 g/mol
LogP3.13
Rot. Bonds4

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

methyl 4-amino-3-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]benzoate (PubChem CID 82785402) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is methyl 4-amino-3-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-amino-3-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]benzoate
PubChem CID82785402
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Namemethyl 4-amino-3-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]benzoate
SMILESCCc1nc(Nc2cc(C(=O)OC)ccc2N)sc1C
InChIInChI=1S/C14H17N3O2S/c1-4-11-8(2)20-14(16-11)17-12-7-9(13(18)19-3)5-6-10(12)15/h5-7H,4,15H2,1-3H3,(H,16,17)
InChIKeyCSFDPZUXEQIIAG-UHFFFAOYSA-N
XLogP3.13
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 ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-amino-3-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]benzoate with MolForge

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Related Compounds

4-amino-3-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]benzamide
CID 82785480
methyl 3-(4-ethyl-5-methyl-1,3-thiazol-2-yl)benzoate
CID 79036936
methyl 4-amino-3-(3,5-dimethylanilino)benzoate
CID 82784878
2-amino-3-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]benzoic acid
CID 115545249
3-chloro-4-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]benzenecarbothioamide
CID 63086787
3-amino-N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-4-fluorobenzamide
CID 61471873
2-amino-N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-4-methoxybenzamide
CID 115413037
methyl 4-amino-3-[(1,5-dimethylpyrazol-3-yl)amino]benzoate
CID 114253861
2,4-diamino-N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)benzamide
CID 61472147
methyl 4-amino-3-(2-bromoanilino)benzoate
CID 82785601
methyl 4-amino-3-(3-methylpentan-2-ylamino)benzoate
CID 82785073
3-N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)benzene-1,3-diamine
CID 82057620

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]benzoate?
The IUPAC name of methyl 4-amino-3-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]benzoate (CID 82785402) is methyl 4-amino-3-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]benzoate.
What is the SMILES notation for methyl 4-amino-3-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]benzoate?
The canonical SMILES for methyl 4-amino-3-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]benzoate is CCc1nc(Nc2cc(C(=O)OC)ccc2N)sc1C.
What is the InChIKey of methyl 4-amino-3-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]benzoate?
The InChIKey is CSFDPZUXEQIIAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-4-11-8(2)20-14(16-11)17-12-7-9(13(18)19-3)5-6-10(12)15/h5-7H,4,15H2,1-3H3,(H,16,17).
What are the key properties of methyl 4-amino-3-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]benzoate?
methyl 4-amino-3-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]benzoate has a molecular weight of 291.38 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]benzoate is sourced from PubChem (CID 82785402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).