2-methoxy-4-(3-oxo-1,2-benzothiazol-2-yl)benzoic acid

C15H11NO4S — CID 107209126

IUPAC2-methoxy-4-(3-oxo-1,2-benzothiazol-2-yl)benzoic acid
SMILESCOc1cc(-n2sc3ccccc3c2=O)ccc1C(=O)O
InChIInChI=1S/C15H11NO4S/c1-20-12-8-9(6-7-10(12)15(18)19)16-14(17)11-4-2-3-5-13(11)21-16/h2-8H,1H3,(H,18,19)
InChIKeyHEWWRMOQKBKKSF-UHFFFAOYSA-N
MW301.32 g/mol
LogP2.76
Rot. Bonds3

About 2-methoxy-4-(3-oxo-1,2-benzothiazol-2-yl)benzoic acid

2-methoxy-4-(3-oxo-1,2-benzothiazol-2-yl)benzoic acid (PubChem CID 107209126) has the molecular formula C15H11NO4S and a molecular weight of 301.32 g/mol. Its IUPAC name is 2-methoxy-4-(3-oxo-1,2-benzothiazol-2-yl)benzoic acid.

Molecular Properties

Compound Name2-methoxy-4-(3-oxo-1,2-benzothiazol-2-yl)benzoic acid
PubChem CID107209126
Molecular FormulaC15H11NO4S
Molecular Weight301.32 g/mol
Exact Mass301.04
IUPAC Name2-methoxy-4-(3-oxo-1,2-benzothiazol-2-yl)benzoic acid
SMILESCOc1cc(-n2sc3ccccc3c2=O)ccc1C(=O)O
InChIInChI=1S/C15H11NO4S/c1-20-12-8-9(6-7-10(12)15(18)19)16-14(17)11-4-2-3-5-13(11)21-16/h2-8H,1H3,(H,18,19)
InChIKeyHEWWRMOQKBKKSF-UHFFFAOYSA-N
XLogP2.76
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-(3-oxo-1,2-benzothiazol-2-yl)benzoic acid?
The IUPAC name of 2-methoxy-4-(3-oxo-1,2-benzothiazol-2-yl)benzoic acid (CID 107209126) is 2-methoxy-4-(3-oxo-1,2-benzothiazol-2-yl)benzoic acid.
What is the SMILES notation for 2-methoxy-4-(3-oxo-1,2-benzothiazol-2-yl)benzoic acid?
The canonical SMILES for 2-methoxy-4-(3-oxo-1,2-benzothiazol-2-yl)benzoic acid is COc1cc(-n2sc3ccccc3c2=O)ccc1C(=O)O.
What is the InChIKey of 2-methoxy-4-(3-oxo-1,2-benzothiazol-2-yl)benzoic acid?
The InChIKey is HEWWRMOQKBKKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO4S/c1-20-12-8-9(6-7-10(12)15(18)19)16-14(17)11-4-2-3-5-13(11)21-16/h2-8H,1H3,(H,18,19).
What are the key properties of 2-methoxy-4-(3-oxo-1,2-benzothiazol-2-yl)benzoic acid?
2-methoxy-4-(3-oxo-1,2-benzothiazol-2-yl)benzoic acid has a molecular weight of 301.32 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-(3-oxo-1,2-benzothiazol-2-yl)benzoic acid is sourced from PubChem (CID 107209126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).