methyl 4-(4,7-diamino-1,3-benzothiazol-2-yl)benzoate

C15H13N3O2S — CID 174276422

IUPACmethyl 4-(4,7-diamino-1,3-benzothiazol-2-yl)benzoate
SMILESCOC(=O)c1ccc(-c2nc3c(N)ccc(N)c3s2)cc1
InChIInChI=1S/C15H13N3O2S/c1-20-15(19)9-4-2-8(3-5-9)14-18-12-10(16)6-7-11(17)13(12)21-14/h2-7H,16-17H2,1H3
InChIKeyPKYVNSFUIBULTD-UHFFFAOYSA-N
MW299.36 g/mol
LogP2.91
Rot. Bonds2

About methyl 4-(4,7-diamino-1,3-benzothiazol-2-yl)benzoate

methyl 4-(4,7-diamino-1,3-benzothiazol-2-yl)benzoate (PubChem CID 174276422) has the molecular formula C15H13N3O2S and a molecular weight of 299.36 g/mol. Its IUPAC name is methyl 4-(4,7-diamino-1,3-benzothiazol-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(4,7-diamino-1,3-benzothiazol-2-yl)benzoate
PubChem CID174276422
Molecular FormulaC15H13N3O2S
Molecular Weight299.36 g/mol
Exact Mass299.07
IUPAC Namemethyl 4-(4,7-diamino-1,3-benzothiazol-2-yl)benzoate
SMILESCOC(=O)c1ccc(-c2nc3c(N)ccc(N)c3s2)cc1
InChIInChI=1S/C15H13N3O2S/c1-20-15(19)9-4-2-8(3-5-9)14-18-12-10(16)6-7-11(17)13(12)21-14/h2-7H,16-17H2,1H3
InChIKeyPKYVNSFUIBULTD-UHFFFAOYSA-N
XLogP2.91
TPSA91.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-(4,7-diamino-1,3-benzothiazol-2-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

Related Compounds

methyl 4-[5-(4-methoxycarbonylphenyl)-1,3,4-thiadiazol-2-yl]benzoate
CID 131710035
methyl 4-(4-hydroxy-5-methyl-1,3-thiazol-2-yl)benzoate
CID 1474031
methyl 4-(2-amino-1,3-thiazol-4-yl)benzoate
CID 2060012
iron;methyl 4-(4-methoxycarbonylphenyl)benzoate
CID 159353152
methyl 4-[5-(aminomethyl)-1,3-thiazol-2-yl]benzoate
CID 126697356
methyl 4-[5-(2-methoxy-2-oxoethyl)-4-phenyl-1,3-thiazol-2-yl]benzoate
CID 1472843
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958
methyl 4-[4-[(1S,5S)-2,4-dioxo-3-bicyclo[3.2.1]octanyl]-5-methyl-1,3-thiazol-2-yl]benzoate
CID 88579720
[2-(4-cyanophenyl)-4-methoxy-1,3-benzothiazol-7-yl] 4-hydroxybenzoate
CID 145123381
methyl 2-(4-aminophenyl)-4-tert-butyl-1,3-thiazole-5-carboxylate
CID 114358824
methyl 4-methylbenzoate
CID 7455
methyl 4-methylbenzoate
CID 91113291

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4,7-diamino-1,3-benzothiazol-2-yl)benzoate?
The IUPAC name of methyl 4-(4,7-diamino-1,3-benzothiazol-2-yl)benzoate (CID 174276422) is methyl 4-(4,7-diamino-1,3-benzothiazol-2-yl)benzoate.
What is the SMILES notation for methyl 4-(4,7-diamino-1,3-benzothiazol-2-yl)benzoate?
The canonical SMILES for methyl 4-(4,7-diamino-1,3-benzothiazol-2-yl)benzoate is COC(=O)c1ccc(-c2nc3c(N)ccc(N)c3s2)cc1.
What is the InChIKey of methyl 4-(4,7-diamino-1,3-benzothiazol-2-yl)benzoate?
The InChIKey is PKYVNSFUIBULTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S/c1-20-15(19)9-4-2-8(3-5-9)14-18-12-10(16)6-7-11(17)13(12)21-14/h2-7H,16-17H2,1H3.
What are the key properties of methyl 4-(4,7-diamino-1,3-benzothiazol-2-yl)benzoate?
methyl 4-(4,7-diamino-1,3-benzothiazol-2-yl)benzoate has a molecular weight of 299.36 g/mol, XLogP of 2.91, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4,7-diamino-1,3-benzothiazol-2-yl)benzoate is sourced from PubChem (CID 174276422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).