2-[1,3-benzothiazol-2-ylcarbamoyl(2-methylpropyl)amino]acetic acid

C14H17N3O3S — CID 63066489

IUPAC2-[1,3-benzothiazol-2-ylcarbamoyl(2-methylpropyl)amino]acetic acid
SMILESCC(C)CN(CC(=O)O)C(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C14H17N3O3S/c1-9(2)7-17(8-12(18)19)14(20)16-13-15-10-5-3-4-6-11(10)21-13/h3-6,9H,7-8H2,1-2H3,(H,18,19)(H,15,16,20)
InChIKeyLNQHILZUXMHQCK-UHFFFAOYSA-N
MW307.37 g/mol
LogP2.87
Rot. Bonds5

About 2-[1,3-benzothiazol-2-ylcarbamoyl(2-methylpropyl)amino]acetic acid

2-[1,3-benzothiazol-2-ylcarbamoyl(2-methylpropyl)amino]acetic acid (PubChem CID 63066489) has the molecular formula C14H17N3O3S and a molecular weight of 307.37 g/mol. Its IUPAC name is 2-[1,3-benzothiazol-2-ylcarbamoyl(2-methylpropyl)amino]acetic acid.

Molecular Properties

Compound Name2-[1,3-benzothiazol-2-ylcarbamoyl(2-methylpropyl)amino]acetic acid
PubChem CID63066489
Molecular FormulaC14H17N3O3S
Molecular Weight307.37 g/mol
Exact Mass307.10
IUPAC Name2-[1,3-benzothiazol-2-ylcarbamoyl(2-methylpropyl)amino]acetic acid
SMILESCC(C)CN(CC(=O)O)C(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C14H17N3O3S/c1-9(2)7-17(8-12(18)19)14(20)16-13-15-10-5-3-4-6-11(10)21-13/h3-6,9H,7-8H2,1-2H3,(H,18,19)(H,15,16,20)
InChIKeyLNQHILZUXMHQCK-UHFFFAOYSA-N
XLogP2.87
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(1,3-benzothiazol-2-ylamino)-3-methyl-5-oxopentanoic acid
CID 55156366
3-(1,3-benzothiazol-2-yl)-1-[2-(dimethylamino)ethyl]-1-(3,3-diphenylpropyl)urea
CID 59499316
3-(1,3-benzothiazol-2-yl)-1-(2-hydroxyethyl)-1-pentylurea
CID 111119287
N-(1,3-benzothiazol-2-yl)-2-methyl-3-phenylpropanamide
CID 57299473
N,N'-bis(1,3-benzothiazol-2-yl)oxamide
CID 591706
(2S)-2-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethoxy]propanoic acid
CID 104876136
5-(1,3-benzothiazol-2-ylcarbamoylamino)hexanoic acid
CID 82847204
N-(1,3-benzothiazol-2-yl)-2-[2-hydroxyethyl(propan-2-yl)amino]acetamide
CID 60691529
2-(1,3-benzothiazol-2-ylamino)-N-(2-methylpropyl)acetamide
CID 113219085
(2S)-N-(1,3-benzothiazol-2-yl)-2-phenylsulfanylpropanamide
CID 8882295
3-amino-N-(1,3-benzothiazol-2-yl)-3-sulfanylidenepropanamide
CID 43120469
1-(1,3-benzothiazol-2-yl)-3-(trideuteriomethyl)urea
CID 163322182

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-benzothiazol-2-ylcarbamoyl(2-methylpropyl)amino]acetic acid?
The IUPAC name of 2-[1,3-benzothiazol-2-ylcarbamoyl(2-methylpropyl)amino]acetic acid (CID 63066489) is 2-[1,3-benzothiazol-2-ylcarbamoyl(2-methylpropyl)amino]acetic acid.
What is the SMILES notation for 2-[1,3-benzothiazol-2-ylcarbamoyl(2-methylpropyl)amino]acetic acid?
The canonical SMILES for 2-[1,3-benzothiazol-2-ylcarbamoyl(2-methylpropyl)amino]acetic acid is CC(C)CN(CC(=O)O)C(=O)Nc1nc2ccccc2s1.
What is the InChIKey of 2-[1,3-benzothiazol-2-ylcarbamoyl(2-methylpropyl)amino]acetic acid?
The InChIKey is LNQHILZUXMHQCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-9(2)7-17(8-12(18)19)14(20)16-13-15-10-5-3-4-6-11(10)21-13/h3-6,9H,7-8H2,1-2H3,(H,18,19)(H,15,16,20).
What are the key properties of 2-[1,3-benzothiazol-2-ylcarbamoyl(2-methylpropyl)amino]acetic acid?
2-[1,3-benzothiazol-2-ylcarbamoyl(2-methylpropyl)amino]acetic acid has a molecular weight of 307.37 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-benzothiazol-2-ylcarbamoyl(2-methylpropyl)amino]acetic acid is sourced from PubChem (CID 63066489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).