tert-butyl 3-amino-4-(2-amino-1,3-thiazol-4-yl)benzoate

C14H17N3O2S — CID 174446374

IUPACtert-butyl 3-amino-4-(2-amino-1,3-thiazol-4-yl)benzoate
SMILESCC(C)(C)OC(=O)c1ccc(-c2csc(N)n2)c(N)c1
InChIInChI=1S/C14H17N3O2S/c1-14(2,3)19-12(18)8-4-5-9(10(15)6-8)11-7-20-13(16)17-11/h4-7H,15H2,1-3H3,(H2,16,17)
InChIKeySZQAGJSGIRTSKR-UHFFFAOYSA-N
MW291.38 g/mol
LogP2.93
Rot. Bonds2

About tert-butyl 3-amino-4-(2-amino-1,3-thiazol-4-yl)benzoate

tert-butyl 3-amino-4-(2-amino-1,3-thiazol-4-yl)benzoate (PubChem CID 174446374) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is tert-butyl 3-amino-4-(2-amino-1,3-thiazol-4-yl)benzoate.

Molecular Properties

Compound Nametert-butyl 3-amino-4-(2-amino-1,3-thiazol-4-yl)benzoate
PubChem CID174446374
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Nametert-butyl 3-amino-4-(2-amino-1,3-thiazol-4-yl)benzoate
SMILESCC(C)(C)OC(=O)c1ccc(-c2csc(N)n2)c(N)c1
InChIInChI=1S/C14H17N3O2S/c1-14(2,3)19-12(18)8-4-5-9(10(15)6-8)11-7-20-13(16)17-11/h4-7H,15H2,1-3H3,(H2,16,17)
InChIKeySZQAGJSGIRTSKR-UHFFFAOYSA-N
XLogP2.93
TPSA91.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 3-amino-4-(2-amino-1,3-thiazol-4-yl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-amino-4-(2-amino-1,3-thiazol-4-yl)benzoate?
The IUPAC name of tert-butyl 3-amino-4-(2-amino-1,3-thiazol-4-yl)benzoate (CID 174446374) is tert-butyl 3-amino-4-(2-amino-1,3-thiazol-4-yl)benzoate.
What is the SMILES notation for tert-butyl 3-amino-4-(2-amino-1,3-thiazol-4-yl)benzoate?
The canonical SMILES for tert-butyl 3-amino-4-(2-amino-1,3-thiazol-4-yl)benzoate is CC(C)(C)OC(=O)c1ccc(-c2csc(N)n2)c(N)c1.
What is the InChIKey of tert-butyl 3-amino-4-(2-amino-1,3-thiazol-4-yl)benzoate?
The InChIKey is SZQAGJSGIRTSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-14(2,3)19-12(18)8-4-5-9(10(15)6-8)11-7-20-13(16)17-11/h4-7H,15H2,1-3H3,(H2,16,17).
What are the key properties of tert-butyl 3-amino-4-(2-amino-1,3-thiazol-4-yl)benzoate?
tert-butyl 3-amino-4-(2-amino-1,3-thiazol-4-yl)benzoate has a molecular weight of 291.38 g/mol, XLogP of 2.93, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-amino-4-(2-amino-1,3-thiazol-4-yl)benzoate is sourced from PubChem (CID 174446374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).