2-(4-fluoro-3-methoxyphenyl)-1,3-benzothiazole-6-carboxylic acid

C15H10FNO3S — CID 107470324

IUPAC2-(4-fluoro-3-methoxyphenyl)-1,3-benzothiazole-6-carboxylic acid
SMILESCOc1cc(-c2nc3ccc(C(=O)O)cc3s2)ccc1F
InChIInChI=1S/C15H10FNO3S/c1-20-12-6-8(2-4-10(12)16)14-17-11-5-3-9(15(18)19)7-13(11)21-14/h2-7H,1H3,(H,18,19)
InChIKeyQSUDWINNMOTFDQ-UHFFFAOYSA-N
MW303.31 g/mol
LogP3.81
Rot. Bonds3

About 2-(4-fluoro-3-methoxyphenyl)-1,3-benzothiazole-6-carboxylic acid

2-(4-fluoro-3-methoxyphenyl)-1,3-benzothiazole-6-carboxylic acid (PubChem CID 107470324) has the molecular formula C15H10FNO3S and a molecular weight of 303.31 g/mol. Its IUPAC name is 2-(4-fluoro-3-methoxyphenyl)-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name2-(4-fluoro-3-methoxyphenyl)-1,3-benzothiazole-6-carboxylic acid
PubChem CID107470324
Molecular FormulaC15H10FNO3S
Molecular Weight303.31 g/mol
Exact Mass303.04
IUPAC Name2-(4-fluoro-3-methoxyphenyl)-1,3-benzothiazole-6-carboxylic acid
SMILESCOc1cc(-c2nc3ccc(C(=O)O)cc3s2)ccc1F
InChIInChI=1S/C15H10FNO3S/c1-20-12-6-8(2-4-10(12)16)14-17-11-5-3-9(15(18)19)7-13(11)21-14/h2-7H,1H3,(H,18,19)
InChIKeyQSUDWINNMOTFDQ-UHFFFAOYSA-N
XLogP3.81
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-3-methoxyphenyl)-1,3-benzothiazole-6-carboxylic acid?
The IUPAC name of 2-(4-fluoro-3-methoxyphenyl)-1,3-benzothiazole-6-carboxylic acid (CID 107470324) is 2-(4-fluoro-3-methoxyphenyl)-1,3-benzothiazole-6-carboxylic acid.
What is the SMILES notation for 2-(4-fluoro-3-methoxyphenyl)-1,3-benzothiazole-6-carboxylic acid?
The canonical SMILES for 2-(4-fluoro-3-methoxyphenyl)-1,3-benzothiazole-6-carboxylic acid is COc1cc(-c2nc3ccc(C(=O)O)cc3s2)ccc1F.
What is the InChIKey of 2-(4-fluoro-3-methoxyphenyl)-1,3-benzothiazole-6-carboxylic acid?
The InChIKey is QSUDWINNMOTFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10FNO3S/c1-20-12-6-8(2-4-10(12)16)14-17-11-5-3-9(15(18)19)7-13(11)21-14/h2-7H,1H3,(H,18,19).
What are the key properties of 2-(4-fluoro-3-methoxyphenyl)-1,3-benzothiazole-6-carboxylic acid?
2-(4-fluoro-3-methoxyphenyl)-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 303.31 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-3-methoxyphenyl)-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 107470324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).