4-[(2,1-benzothiazol-3-ylamino)methyl]oxane-4-carboxylic acid

C14H16N2O3S — CID 115438678

IUPAC4-[(2,1-benzothiazol-3-ylamino)methyl]oxane-4-carboxylic acid
SMILESO=C(O)C1(CNc2snc3ccccc23)CCOCC1
InChIInChI=1S/C14H16N2O3S/c17-13(18)14(5-7-19-8-6-14)9-15-12-10-3-1-2-4-11(10)16-20-12/h1-4,15H,5-9H2,(H,17,18)
InChIKeyWGDCPEMMWVGQFZ-UHFFFAOYSA-N
MW292.36 g/mol
LogP2.59
Rot. Bonds4

About 4-[(2,1-benzothiazol-3-ylamino)methyl]oxane-4-carboxylic acid

4-[(2,1-benzothiazol-3-ylamino)methyl]oxane-4-carboxylic acid (PubChem CID 115438678) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is 4-[(2,1-benzothiazol-3-ylamino)methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[(2,1-benzothiazol-3-ylamino)methyl]oxane-4-carboxylic acid
PubChem CID115438678
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Name4-[(2,1-benzothiazol-3-ylamino)methyl]oxane-4-carboxylic acid
SMILESO=C(O)C1(CNc2snc3ccccc23)CCOCC1
InChIInChI=1S/C14H16N2O3S/c17-13(18)14(5-7-19-8-6-14)9-15-12-10-3-1-2-4-11(10)16-20-12/h1-4,15H,5-9H2,(H,17,18)
InChIKeyWGDCPEMMWVGQFZ-UHFFFAOYSA-N
XLogP2.59
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2,1-benzothiazol-3-ylamino)methyl]oxolan-3-ol
CID 103847671
[4-(2,1-benzothiazol-3-ylamino)oxan-4-yl]methanol
CID 106299620
[1-[(2,1-benzothiazol-3-ylamino)methyl]cyclopentyl]methanol
CID 113294048
4-[(isoquinoline-4-carbonylamino)methyl]oxane-4-carboxylic acid
CID 120543387
4-[[(2-anilinoacetyl)amino]methyl]oxane-4-carboxylic acid
CID 115439975
4-[[(2-propan-2-ylquinoline-4-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 120542666
1-[(2,1-benzothiazol-3-ylamino)methyl]-4-methylcyclohexan-1-ol
CID 66354872
4-[[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]methyl]oxane-4-carboxylic acid
CID 115438822
N-[(1-methylsulfanylcyclopentyl)methyl]-2,1-benzothiazol-3-amine
CID 114116995
4-[[(2-ethylquinolin-4-yl)amino]methyl]oxane-4-carboxamide
CID 133430578
4-[[(2-methyl-2-phenylpropanoyl)amino]methyl]oxane-4-carboxylic acid
CID 120543239
4-[[[methyl(phenyl)carbamoyl]amino]methyl]oxane-4-carboxylic acid
CID 115440277

Frequently Asked Questions

What is the IUPAC name of 4-[(2,1-benzothiazol-3-ylamino)methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[(2,1-benzothiazol-3-ylamino)methyl]oxane-4-carboxylic acid (CID 115438678) is 4-[(2,1-benzothiazol-3-ylamino)methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[(2,1-benzothiazol-3-ylamino)methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[(2,1-benzothiazol-3-ylamino)methyl]oxane-4-carboxylic acid is O=C(O)C1(CNc2snc3ccccc23)CCOCC1.
What is the InChIKey of 4-[(2,1-benzothiazol-3-ylamino)methyl]oxane-4-carboxylic acid?
The InChIKey is WGDCPEMMWVGQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c17-13(18)14(5-7-19-8-6-14)9-15-12-10-3-1-2-4-11(10)16-20-12/h1-4,15H,5-9H2,(H,17,18).
What are the key properties of 4-[(2,1-benzothiazol-3-ylamino)methyl]oxane-4-carboxylic acid?
4-[(2,1-benzothiazol-3-ylamino)methyl]oxane-4-carboxylic acid has a molecular weight of 292.36 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,1-benzothiazol-3-ylamino)methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 115438678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).