2-(3-methyloxan-4-yl)-1,3-benzothiazole-6-carboxylic acid

C14H15NO3S — CID 114242125

IUPAC2-(3-methyloxan-4-yl)-1,3-benzothiazole-6-carboxylic acid
SMILESCC1COCCC1c1nc2ccc(C(=O)O)cc2s1
InChIInChI=1S/C14H15NO3S/c1-8-7-18-5-4-10(8)13-15-11-3-2-9(14(16)17)6-12(11)19-13/h2-3,6,8,10H,4-5,7H2,1H3,(H,16,17)
InChIKeyFTRGCEYQHWYQTD-UHFFFAOYSA-N
MW277.34 g/mol
LogP3.13
Rot. Bonds2

About 2-(3-methyloxan-4-yl)-1,3-benzothiazole-6-carboxylic acid

2-(3-methyloxan-4-yl)-1,3-benzothiazole-6-carboxylic acid (PubChem CID 114242125) has the molecular formula C14H15NO3S and a molecular weight of 277.34 g/mol. Its IUPAC name is 2-(3-methyloxan-4-yl)-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name2-(3-methyloxan-4-yl)-1,3-benzothiazole-6-carboxylic acid
PubChem CID114242125
Molecular FormulaC14H15NO3S
Molecular Weight277.34 g/mol
Exact Mass277.08
IUPAC Name2-(3-methyloxan-4-yl)-1,3-benzothiazole-6-carboxylic acid
SMILESCC1COCCC1c1nc2ccc(C(=O)O)cc2s1
InChIInChI=1S/C14H15NO3S/c1-8-7-18-5-4-10(8)13-15-11-3-2-9(14(16)17)6-12(11)19-13/h2-3,6,8,10H,4-5,7H2,1H3,(H,16,17)
InChIKeyFTRGCEYQHWYQTD-UHFFFAOYSA-N
XLogP3.13
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methyloxan-4-yl)-1,3-benzothiazole-6-carboxylic acid?
The IUPAC name of 2-(3-methyloxan-4-yl)-1,3-benzothiazole-6-carboxylic acid (CID 114242125) is 2-(3-methyloxan-4-yl)-1,3-benzothiazole-6-carboxylic acid.
What is the SMILES notation for 2-(3-methyloxan-4-yl)-1,3-benzothiazole-6-carboxylic acid?
The canonical SMILES for 2-(3-methyloxan-4-yl)-1,3-benzothiazole-6-carboxylic acid is CC1COCCC1c1nc2ccc(C(=O)O)cc2s1.
What is the InChIKey of 2-(3-methyloxan-4-yl)-1,3-benzothiazole-6-carboxylic acid?
The InChIKey is FTRGCEYQHWYQTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3S/c1-8-7-18-5-4-10(8)13-15-11-3-2-9(14(16)17)6-12(11)19-13/h2-3,6,8,10H,4-5,7H2,1H3,(H,16,17).
What are the key properties of 2-(3-methyloxan-4-yl)-1,3-benzothiazole-6-carboxylic acid?
2-(3-methyloxan-4-yl)-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 277.34 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyloxan-4-yl)-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 114242125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).