2-[1,3-benzothiazol-2-ylmethyl(ethyl)amino]-2-methylpropanoic acid

C14H18N2O2S — CID 62820956

IUPAC2-[1,3-benzothiazol-2-ylmethyl(ethyl)amino]-2-methylpropanoic acid
SMILESCCN(Cc1nc2ccccc2s1)C(C)(C)C(=O)O
InChIInChI=1S/C14H18N2O2S/c1-4-16(14(2,3)13(17)18)9-12-15-10-7-5-6-8-11(10)19-12/h5-8H,4,9H2,1-3H3,(H,17,18)
InChIKeyNUHOUYQCVXYHAE-UHFFFAOYSA-N
MW278.38 g/mol
LogP2.98
Rot. Bonds5

About 2-[1,3-benzothiazol-2-ylmethyl(ethyl)amino]-2-methylpropanoic acid

2-[1,3-benzothiazol-2-ylmethyl(ethyl)amino]-2-methylpropanoic acid (PubChem CID 62820956) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is 2-[1,3-benzothiazol-2-ylmethyl(ethyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[1,3-benzothiazol-2-ylmethyl(ethyl)amino]-2-methylpropanoic acid
PubChem CID62820956
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Name2-[1,3-benzothiazol-2-ylmethyl(ethyl)amino]-2-methylpropanoic acid
SMILESCCN(Cc1nc2ccccc2s1)C(C)(C)C(=O)O
InChIInChI=1S/C14H18N2O2S/c1-4-16(14(2,3)13(17)18)9-12-15-10-7-5-6-8-11(10)19-12/h5-8H,4,9H2,1-3H3,(H,17,18)
InChIKeyNUHOUYQCVXYHAE-UHFFFAOYSA-N
XLogP2.98
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-methylpropanoic acid
CID 62817497
3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoic acid
CID 13285746
3-amino-2-(1,3-benzothiazol-2-ylmethyl)-2-methyl-3-oxopropanoic acid
CID 114899756
(2S)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoic acid
CID 7129648
2-[ethyl-[(2-methylquinolin-4-yl)methyl]amino]-2-methylpropanoic acid
CID 79234102
N-(1,3-benzothiazol-2-ylmethyl)-4-benzoyl-N-methylbenzamide
CID 18117572
2-(1,3-benzothiazol-2-ylmethyl)-3-methylbutanoic acid
CID 79819156
1-(1,3-benzothiazol-2-ylmethyl)-3-ethyl-1-methylurea
CID 47128028
2-(1,3-benzothiazol-2-ylmethyl)-3-methoxy-2-methyl-3-oxopropanoic acid
CID 114899482
2-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]sulfanylacetic acid
CID 115573213
(2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N,N-dimethyl-2-phenylacetamide
CID 8803612
N-(1,3-benzothiazol-2-ylmethyl)-4-(diethylamino)-N-methylbenzamide
CID 55389866

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-benzothiazol-2-ylmethyl(ethyl)amino]-2-methylpropanoic acid?
The IUPAC name of 2-[1,3-benzothiazol-2-ylmethyl(ethyl)amino]-2-methylpropanoic acid (CID 62820956) is 2-[1,3-benzothiazol-2-ylmethyl(ethyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[1,3-benzothiazol-2-ylmethyl(ethyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[1,3-benzothiazol-2-ylmethyl(ethyl)amino]-2-methylpropanoic acid is CCN(Cc1nc2ccccc2s1)C(C)(C)C(=O)O.
What is the InChIKey of 2-[1,3-benzothiazol-2-ylmethyl(ethyl)amino]-2-methylpropanoic acid?
The InChIKey is NUHOUYQCVXYHAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S/c1-4-16(14(2,3)13(17)18)9-12-15-10-7-5-6-8-11(10)19-12/h5-8H,4,9H2,1-3H3,(H,17,18).
What are the key properties of 2-[1,3-benzothiazol-2-ylmethyl(ethyl)amino]-2-methylpropanoic acid?
2-[1,3-benzothiazol-2-ylmethyl(ethyl)amino]-2-methylpropanoic acid has a molecular weight of 278.38 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-benzothiazol-2-ylmethyl(ethyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 62820956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).