2-[1,3-benzothiazole-6-carbonyl(propyl)amino]acetic acid

C13H14N2O3S — CID 61013428

IUPAC2-[1,3-benzothiazole-6-carbonyl(propyl)amino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)c1ccc2ncsc2c1
InChIInChI=1S/C13H14N2O3S/c1-2-5-15(7-12(16)17)13(18)9-3-4-10-11(6-9)19-8-14-10/h3-4,6,8H,2,5,7H2,1H3,(H,16,17)
InChIKeyUZSLXKBHAJSVQK-UHFFFAOYSA-N
MW278.33 g/mol
LogP2.23
Rot. Bonds5

About 2-[1,3-benzothiazole-6-carbonyl(propyl)amino]acetic acid

2-[1,3-benzothiazole-6-carbonyl(propyl)amino]acetic acid (PubChem CID 61013428) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is 2-[1,3-benzothiazole-6-carbonyl(propyl)amino]acetic acid.

Molecular Properties

Compound Name2-[1,3-benzothiazole-6-carbonyl(propyl)amino]acetic acid
PubChem CID61013428
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name2-[1,3-benzothiazole-6-carbonyl(propyl)amino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)c1ccc2ncsc2c1
InChIInChI=1S/C13H14N2O3S/c1-2-5-15(7-12(16)17)13(18)9-3-4-10-11(6-9)19-8-14-10/h3-4,6,8H,2,5,7H2,1H3,(H,16,17)
InChIKeyUZSLXKBHAJSVQK-UHFFFAOYSA-N
XLogP2.23
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1,3-benzothiazole-6-carbonyl(carboxymethyl)amino]acetic acid
CID 63651903
ethyl 2-[1,3-benzothiazole-6-carbonyl(propyl)amino]acetate
CID 61012902
N,N-diethyl-1,3-benzothiazole-6-carboxamide
CID 60635901
N-ethyl-N-(2-hydroxyethyl)-1,3-benzothiazole-6-carboxamide
CID 60653832
2-[1,3-benzothiazole-6-carbonyl(propan-2-yl)amino]acetic acid
CID 60832571
2-[benzoyl(propyl)amino]acetic acid
CID 61011930
3-[1,3-benzothiazole-6-carbonyl(cyclopropyl)amino]propanoic acid
CID 60845605
2-[(4-methyl-1,3-thiazole-5-carbonyl)-propylamino]acetic acid
CID 61011678
N-butyl-N-(oxolan-3-ylmethyl)-1,3-benzothiazole-6-carboxamide
CID 42796182
2-[(4-chloro-3-fluorobenzoyl)-propylamino]acetic acid
CID 106703257
2-[[3-(dimethylamino)benzoyl]-propylamino]acetic acid
CID 61012479
2-[(3-chloro-4-fluorobenzoyl)-propylamino]acetic acid
CID 82875631

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-benzothiazole-6-carbonyl(propyl)amino]acetic acid?
The IUPAC name of 2-[1,3-benzothiazole-6-carbonyl(propyl)amino]acetic acid (CID 61013428) is 2-[1,3-benzothiazole-6-carbonyl(propyl)amino]acetic acid.
What is the SMILES notation for 2-[1,3-benzothiazole-6-carbonyl(propyl)amino]acetic acid?
The canonical SMILES for 2-[1,3-benzothiazole-6-carbonyl(propyl)amino]acetic acid is CCCN(CC(=O)O)C(=O)c1ccc2ncsc2c1.
What is the InChIKey of 2-[1,3-benzothiazole-6-carbonyl(propyl)amino]acetic acid?
The InChIKey is UZSLXKBHAJSVQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-2-5-15(7-12(16)17)13(18)9-3-4-10-11(6-9)19-8-14-10/h3-4,6,8H,2,5,7H2,1H3,(H,16,17).
What are the key properties of 2-[1,3-benzothiazole-6-carbonyl(propyl)amino]acetic acid?
2-[1,3-benzothiazole-6-carbonyl(propyl)amino]acetic acid has a molecular weight of 278.33 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-benzothiazole-6-carbonyl(propyl)amino]acetic acid is sourced from PubChem (CID 61013428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).