methyl 5-amino-2-(1,3-benzothiazol-6-ylamino)benzoate

C15H13N3O2S — CID 107800530

IUPACmethyl 5-amino-2-(1,3-benzothiazol-6-ylamino)benzoate
SMILESCOC(=O)c1cc(N)ccc1Nc1ccc2ncsc2c1
InChIInChI=1S/C15H13N3O2S/c1-20-15(19)11-6-9(16)2-4-12(11)18-10-3-5-13-14(7-10)21-8-17-13/h2-8,18H,16H2,1H3
InChIKeyQAWKDNNVFDIJBU-UHFFFAOYSA-N
MW299.36 g/mol
LogP3.41
Rot. Bonds3

About methyl 5-amino-2-(1,3-benzothiazol-6-ylamino)benzoate

methyl 5-amino-2-(1,3-benzothiazol-6-ylamino)benzoate (PubChem CID 107800530) has the molecular formula C15H13N3O2S and a molecular weight of 299.36 g/mol. Its IUPAC name is methyl 5-amino-2-(1,3-benzothiazol-6-ylamino)benzoate.

Molecular Properties

Compound Namemethyl 5-amino-2-(1,3-benzothiazol-6-ylamino)benzoate
PubChem CID107800530
Molecular FormulaC15H13N3O2S
Molecular Weight299.36 g/mol
Exact Mass299.07
IUPAC Namemethyl 5-amino-2-(1,3-benzothiazol-6-ylamino)benzoate
SMILESCOC(=O)c1cc(N)ccc1Nc1ccc2ncsc2c1
InChIInChI=1S/C15H13N3O2S/c1-20-15(19)11-6-9(16)2-4-12(11)18-10-3-5-13-14(7-10)21-8-17-13/h2-8,18H,16H2,1H3
InChIKeyQAWKDNNVFDIJBU-UHFFFAOYSA-N
XLogP3.41
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 5-amino-2-(1,3-benzothiazol-6-ylamino)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

1-N-(1,3-benzothiazol-6-yl)benzene-1,2,4-triamine
CID 12685915
methyl 5-amino-2-(4-methoxyanilino)benzoate
CID 21438625
methyl 5-amino-2-[(6-methoxy-3-pyridinyl)amino]benzoate
CID 61306530
methyl 5-amino-2-(4-bromo-3-chloroanilino)benzoate
CID 107615632
methyl 5-amino-2-(3-chloro-4-methylanilino)benzoate
CID 61313670
2-amino-5-(1,3-benzothiazol-6-ylamino)benzamide
CID 107800531
N-methoxy-1,3-benzothiazol-6-amine
CID 90120001
methyl 2-(1,3-benzothiazol-6-ylsulfamoyl)benzoate
CID 3796788
methyl 2-(1,3-benzothiazol-6-ylamino)-2-oxoacetate
CID 107800350
5-amino-N-(1,3-benzothiazol-6-yl)-2-fluoro-3-methylbenzamide
CID 107802448
2-N-(1,3-benzothiazol-6-yl)-4,5-dichlorobenzene-1,2-diamine
CID 107802808
methyl 5-amino-2-[(2-methyl-3-pyridinyl)amino]benzoate
CID 79043332

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-2-(1,3-benzothiazol-6-ylamino)benzoate?
The IUPAC name of methyl 5-amino-2-(1,3-benzothiazol-6-ylamino)benzoate (CID 107800530) is methyl 5-amino-2-(1,3-benzothiazol-6-ylamino)benzoate.
What is the SMILES notation for methyl 5-amino-2-(1,3-benzothiazol-6-ylamino)benzoate?
The canonical SMILES for methyl 5-amino-2-(1,3-benzothiazol-6-ylamino)benzoate is COC(=O)c1cc(N)ccc1Nc1ccc2ncsc2c1.
What is the InChIKey of methyl 5-amino-2-(1,3-benzothiazol-6-ylamino)benzoate?
The InChIKey is QAWKDNNVFDIJBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S/c1-20-15(19)11-6-9(16)2-4-12(11)18-10-3-5-13-14(7-10)21-8-17-13/h2-8,18H,16H2,1H3.
What are the key properties of methyl 5-amino-2-(1,3-benzothiazol-6-ylamino)benzoate?
methyl 5-amino-2-(1,3-benzothiazol-6-ylamino)benzoate has a molecular weight of 299.36 g/mol, XLogP of 3.41, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-2-(1,3-benzothiazol-6-ylamino)benzoate is sourced from PubChem (CID 107800530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).