3-[(2-amino-1,3-benzothiazole-6-carbonyl)-methylamino]propanoic acid

C12H13N3O3S — CID 65349258

IUPAC3-[(2-amino-1,3-benzothiazole-6-carbonyl)-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)c1ccc2nc(N)sc2c1
InChIInChI=1S/C12H13N3O3S/c1-15(5-4-10(16)17)11(18)7-2-3-8-9(6-7)19-12(13)14-8/h2-3,6H,4-5H2,1H3,(H2,13,14)(H,16,17)
InChIKeyIIXCCZKNOMANLG-UHFFFAOYSA-N
MW279.32 g/mol
LogP1.43
Rot. Bonds4

About 3-[(2-amino-1,3-benzothiazole-6-carbonyl)-methylamino]propanoic acid

3-[(2-amino-1,3-benzothiazole-6-carbonyl)-methylamino]propanoic acid (PubChem CID 65349258) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is 3-[(2-amino-1,3-benzothiazole-6-carbonyl)-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(2-amino-1,3-benzothiazole-6-carbonyl)-methylamino]propanoic acid
PubChem CID65349258
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC Name3-[(2-amino-1,3-benzothiazole-6-carbonyl)-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)c1ccc2nc(N)sc2c1
InChIInChI=1S/C12H13N3O3S/c1-15(5-4-10(16)17)11(18)7-2-3-8-9(6-7)19-12(13)14-8/h2-3,6H,4-5H2,1H3,(H2,13,14)(H,16,17)
InChIKeyIIXCCZKNOMANLG-UHFFFAOYSA-N
XLogP1.43
TPSA96.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-N-(3-methoxypropyl)-N-methyl-1,3-benzothiazole-6-carboxamide
CID 65349262
2-amino-N-methyl-N-(2-methylprop-2-enyl)-1,3-benzothiazole-6-carboxamide
CID 113498617
2-amino-N-(cyclopropylmethyl)-N-methyl-1,3-benzothiazole-6-carboxamide
CID 65349726
2-amino-N-methyl-N-(thiophen-3-ylmethyl)-1,3-benzothiazole-6-carboxamide
CID 60668647
2-amino-N-methyl-N-(1,3-thiazol-4-ylmethyl)-1,3-benzothiazole-6-carboxamide
CID 65349208
2-amino-N-ethyl-N-(2-hydroxyethyl)-1,3-benzothiazole-6-carboxamide
CID 60655382
2-amino-N-[2-(dimethylamino)-2-oxoethyl]-1,3-benzothiazole-6-carboxamide
CID 60657186
4-[(2-amino-1,3-benzothiazole-6-carbonyl)amino]-4-methylpentanoic acid
CID 65349116
2-amino-N,N-bis(2-methylpropyl)-1,3-benzothiazole-6-carboxamide
CID 60655171
2-amino-N-methyl-N-(4-methylphenyl)-1,3-benzothiazole-6-carboxamide
CID 65349067
2-amino-N-(4-fluorophenyl)-N-methyl-1,3-benzothiazole-6-carboxamide
CID 65349019
2-amino-N-pentyl-N-propan-2-yl-1,3-benzothiazole-6-carboxamide
CID 65349489

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-1,3-benzothiazole-6-carbonyl)-methylamino]propanoic acid?
The IUPAC name of 3-[(2-amino-1,3-benzothiazole-6-carbonyl)-methylamino]propanoic acid (CID 65349258) is 3-[(2-amino-1,3-benzothiazole-6-carbonyl)-methylamino]propanoic acid.
What is the SMILES notation for 3-[(2-amino-1,3-benzothiazole-6-carbonyl)-methylamino]propanoic acid?
The canonical SMILES for 3-[(2-amino-1,3-benzothiazole-6-carbonyl)-methylamino]propanoic acid is CN(CCC(=O)O)C(=O)c1ccc2nc(N)sc2c1.
What is the InChIKey of 3-[(2-amino-1,3-benzothiazole-6-carbonyl)-methylamino]propanoic acid?
The InChIKey is IIXCCZKNOMANLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S/c1-15(5-4-10(16)17)11(18)7-2-3-8-9(6-7)19-12(13)14-8/h2-3,6H,4-5H2,1H3,(H2,13,14)(H,16,17).
What are the key properties of 3-[(2-amino-1,3-benzothiazole-6-carbonyl)-methylamino]propanoic acid?
3-[(2-amino-1,3-benzothiazole-6-carbonyl)-methylamino]propanoic acid has a molecular weight of 279.32 g/mol, XLogP of 1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-1,3-benzothiazole-6-carbonyl)-methylamino]propanoic acid is sourced from PubChem (CID 65349258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).