1,3-benzothiazole-6-carboxylic acid;methyl 2-amino-3-(1,3-benzothiazole-6-carbonylamino)propanoate

C20H18N4O5S2 — CID 159851298

IUPAC1,3-benzothiazole-6-carboxylic acid;methyl 2-amino-3-(1,3-benzothiazole-6-carbonylamino)propanoate
SMILESCOC(=O)C(N)CNC(=O)c1ccc2ncsc2c1.O=C(O)c1ccc2ncsc2c1
InChIInChI=1S/C12H13N3O3S.C8H5NO2S/c1-18-12(17)8(13)5-14-11(16)7-2-3-9-10(4-7)19-6-15-9;10-8(11)5-1-2-6-7(3-5)12-4-9-6/h2-4,6,8H,5,13H2,1H3,(H,14,16);1-4H,(H,10,11)
InChIKeyNPYYDRITBJTDJF-UHFFFAOYSA-N
MW458.52 g/mol
LogP2.52
Rot. Bonds5

About 1,3-benzothiazole-6-carboxylic acid;methyl 2-amino-3-(1,3-benzothiazole-6-carbonylamino)propanoate

1,3-benzothiazole-6-carboxylic acid;methyl 2-amino-3-(1,3-benzothiazole-6-carbonylamino)propanoate (PubChem CID 159851298) has the molecular formula C20H18N4O5S2 and a molecular weight of 458.52 g/mol. Its IUPAC name is 1,3-benzothiazole-6-carboxylic acid;methyl 2-amino-3-(1,3-benzothiazole-6-carbonylamino)propanoate.

Molecular Properties

Compound Name1,3-benzothiazole-6-carboxylic acid;methyl 2-amino-3-(1,3-benzothiazole-6-carbonylamino)propanoate
PubChem CID159851298
Molecular FormulaC20H18N4O5S2
Molecular Weight458.52 g/mol
Exact Mass458.07
IUPAC Name1,3-benzothiazole-6-carboxylic acid;methyl 2-amino-3-(1,3-benzothiazole-6-carbonylamino)propanoate
SMILESCOC(=O)C(N)CNC(=O)c1ccc2ncsc2c1.O=C(O)c1ccc2ncsc2c1
InChIInChI=1S/C12H13N3O3S.C8H5NO2S/c1-18-12(17)8(13)5-14-11(16)7-2-3-9-10(4-7)19-6-15-9;10-8(11)5-1-2-6-7(3-5)12-4-9-6/h2-4,6,8H,5,13H2,1H3,(H,14,16);1-4H,(H,10,11)
InChIKeyNPYYDRITBJTDJF-UHFFFAOYSA-N
XLogP2.52
TPSA144.50 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1,3-benzothiazole-6-carboxylic acid;methyl 2-amino-3-(1,3-benzothiazole-6-carbonylamino)propanoate 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

N-(2-amino-2-methylpropyl)-1,3-benzothiazole-6-carboxamide
CID 23111144
N-[(2R)-2-(furan-2-yl)-2-methoxyethyl]-1,3-benzothiazole-6-carboxamide
CID 99876364
methyl (2S)-2-amino-3-(3H-benzimidazole-5-carbonylamino)propanoate
CID 170637258
N-(2-methoxy-2-phenylbutyl)-1,3-benzothiazole-6-carboxamide
CID 90599506
N-(2-ethyl-2-hydroxybutyl)-1,3-benzothiazole-6-carboxamide
CID 65112231
N-(2-methylprop-2-enyl)-1,3-benzothiazole-6-carboxamide
CID 114618628
2-[(1,3-benzothiazole-6-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66379878
3-(1,3-benzothiazole-6-carbonylamino)butanoic acid
CID 43360749
N-but-2-ynyl-1,3-benzothiazole-6-carboxamide;ethane
CID 143657790
N-[2-ethyl-2-(hydroxymethyl)butyl]-1,3-benzothiazole-6-carboxamide
CID 103843357
N-(cyclohexylmethyl)-1,3-benzothiazole-6-carboxamide
CID 2093191
N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-1,3-benzothiazole-6-carboxamide
CID 103839934

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazole-6-carboxylic acid;methyl 2-amino-3-(1,3-benzothiazole-6-carbonylamino)propanoate?
The IUPAC name of 1,3-benzothiazole-6-carboxylic acid;methyl 2-amino-3-(1,3-benzothiazole-6-carbonylamino)propanoate (CID 159851298) is 1,3-benzothiazole-6-carboxylic acid;methyl 2-amino-3-(1,3-benzothiazole-6-carbonylamino)propanoate.
What is the SMILES notation for 1,3-benzothiazole-6-carboxylic acid;methyl 2-amino-3-(1,3-benzothiazole-6-carbonylamino)propanoate?
The canonical SMILES for 1,3-benzothiazole-6-carboxylic acid;methyl 2-amino-3-(1,3-benzothiazole-6-carbonylamino)propanoate is COC(=O)C(N)CNC(=O)c1ccc2ncsc2c1.O=C(O)c1ccc2ncsc2c1.
What is the InChIKey of 1,3-benzothiazole-6-carboxylic acid;methyl 2-amino-3-(1,3-benzothiazole-6-carbonylamino)propanoate?
The InChIKey is NPYYDRITBJTDJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S.C8H5NO2S/c1-18-12(17)8(13)5-14-11(16)7-2-3-9-10(4-7)19-6-15-9;10-8(11)5-1-2-6-7(3-5)12-4-9-6/h2-4,6,8H,5,13H2,1H3,(H,14,16);1-4H,(H,10,11).
What are the key properties of 1,3-benzothiazole-6-carboxylic acid;methyl 2-amino-3-(1,3-benzothiazole-6-carbonylamino)propanoate?
1,3-benzothiazole-6-carboxylic acid;methyl 2-amino-3-(1,3-benzothiazole-6-carbonylamino)propanoate has a molecular weight of 458.52 g/mol, XLogP of 2.52, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazole-6-carboxylic acid;methyl 2-amino-3-(1,3-benzothiazole-6-carbonylamino)propanoate is sourced from PubChem (CID 159851298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).