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

C13H14N2O3S — CID 60832571

IUPAC2-[1,3-benzothiazole-6-carbonyl(propan-2-yl)amino]acetic acid
SMILESCC(C)N(CC(=O)O)C(=O)c1ccc2ncsc2c1
InChIInChI=1S/C13H14N2O3S/c1-8(2)15(6-12(16)17)13(18)9-3-4-10-11(5-9)19-7-14-10/h3-5,7-8H,6H2,1-2H3,(H,16,17)
InChIKeyZNDGNQSGTUEZGV-UHFFFAOYSA-N
MW278.33 g/mol
LogP2.23
Rot. Bonds4

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

2-[1,3-benzothiazole-6-carbonyl(propan-2-yl)amino]acetic acid (PubChem CID 60832571) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is 2-[1,3-benzothiazole-6-carbonyl(propan-2-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[1,3-benzothiazole-6-carbonyl(propan-2-yl)amino]acetic acid
PubChem CID60832571
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name2-[1,3-benzothiazole-6-carbonyl(propan-2-yl)amino]acetic acid
SMILESCC(C)N(CC(=O)O)C(=O)c1ccc2ncsc2c1
InChIInChI=1S/C13H14N2O3S/c1-8(2)15(6-12(16)17)13(18)9-3-4-10-11(5-9)19-7-14-10/h3-5,7-8H,6H2,1-2H3,(H,16,17)
InChIKeyZNDGNQSGTUEZGV-UHFFFAOYSA-N
XLogP2.23
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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
2-[1,3-benzothiazole-6-carbonyl(propyl)amino]acetic acid
CID 61013428
N,N-diethyl-1,3-benzothiazole-6-carboxamide
CID 60635901
2-[(4-bromo-3-hydroxybenzoyl)-propan-2-ylamino]acetic acid
CID 114103223
3-(1,3-benzothiazole-6-carbonylamino)butanoic acid
CID 43360749
2-[benzoyl(propan-2-yl)amino]acetic acid
CID 60830657
N-ethyl-N-(2-hydroxyethyl)-1,3-benzothiazole-6-carboxamide
CID 60653832
3-[1,3-benzothiazole-6-carbonyl(cyclopropyl)amino]propanoic acid
CID 60845605
2-[(4-methylbenzoyl)-propan-2-ylamino]acetic acid
CID 60830660
N-[(4-bromophenyl)methyl]-N-methyl-1,3-benzothiazole-6-carboxamide
CID 31145157
2-[(3-chloro-4-methylbenzoyl)-propan-2-ylamino]acetic acid
CID 55161786
2-[(4-fluoro-3-methoxybenzoyl)-propan-2-ylamino]acetic acid
CID 81283432

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-benzothiazole-6-carbonyl(propan-2-yl)amino]acetic acid?
The IUPAC name of 2-[1,3-benzothiazole-6-carbonyl(propan-2-yl)amino]acetic acid (CID 60832571) is 2-[1,3-benzothiazole-6-carbonyl(propan-2-yl)amino]acetic acid.
What is the SMILES notation for 2-[1,3-benzothiazole-6-carbonyl(propan-2-yl)amino]acetic acid?
The canonical SMILES for 2-[1,3-benzothiazole-6-carbonyl(propan-2-yl)amino]acetic acid is CC(C)N(CC(=O)O)C(=O)c1ccc2ncsc2c1.
What is the InChIKey of 2-[1,3-benzothiazole-6-carbonyl(propan-2-yl)amino]acetic acid?
The InChIKey is ZNDGNQSGTUEZGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-8(2)15(6-12(16)17)13(18)9-3-4-10-11(5-9)19-7-14-10/h3-5,7-8H,6H2,1-2H3,(H,16,17).
What are the key properties of 2-[1,3-benzothiazole-6-carbonyl(propan-2-yl)amino]acetic acid?
2-[1,3-benzothiazole-6-carbonyl(propan-2-yl)amino]acetic acid has a molecular weight of 278.33 g/mol, XLogP of 2.23, 4 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(propan-2-yl)amino]acetic acid is sourced from PubChem (CID 60832571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).