2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-2-oxo-1-pyridinyl]acetic acid

C14H9ClN2O4S — CID 126644421

IUPAC2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-2-oxo-1-pyridinyl]acetic acid
SMILESO=C(O)Cn1ccc(Oc2nc3ccc(Cl)cc3s2)cc1=O
InChIInChI=1S/C14H9ClN2O4S/c15-8-1-2-10-11(5-8)22-14(16-10)21-9-3-4-17(7-13(19)20)12(18)6-9/h1-6H,7H2,(H,19,20)
InChIKeyMDTKSQBANQMCTC-UHFFFAOYSA-N
MW336.76 g/mol
LogP2.99
Rot. Bonds4

About 2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-2-oxo-1-pyridinyl]acetic acid

2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-2-oxo-1-pyridinyl]acetic acid (PubChem CID 126644421) has the molecular formula C14H9ClN2O4S and a molecular weight of 336.76 g/mol. Its IUPAC name is 2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-2-oxo-1-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-2-oxo-1-pyridinyl]acetic acid
PubChem CID126644421
Molecular FormulaC14H9ClN2O4S
Molecular Weight336.76 g/mol
Exact Mass336.00
IUPAC Name2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-2-oxo-1-pyridinyl]acetic acid
SMILESO=C(O)Cn1ccc(Oc2nc3ccc(Cl)cc3s2)cc1=O
InChIInChI=1S/C14H9ClN2O4S/c15-8-1-2-10-11(5-8)22-14(16-10)21-9-3-4-17(7-13(19)20)12(18)6-9/h1-6H,7H2,(H,19,20)
InChIKeyMDTKSQBANQMCTC-UHFFFAOYSA-N
XLogP2.99
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.76
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-2-oxo-1-pyridinyl]acetic acid?
The IUPAC name of 2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-2-oxo-1-pyridinyl]acetic acid (CID 126644421) is 2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-2-oxo-1-pyridinyl]acetic acid.
What is the SMILES notation for 2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-2-oxo-1-pyridinyl]acetic acid?
The canonical SMILES for 2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-2-oxo-1-pyridinyl]acetic acid is O=C(O)Cn1ccc(Oc2nc3ccc(Cl)cc3s2)cc1=O.
What is the InChIKey of 2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-2-oxo-1-pyridinyl]acetic acid?
The InChIKey is MDTKSQBANQMCTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN2O4S/c15-8-1-2-10-11(5-8)22-14(16-10)21-9-3-4-17(7-13(19)20)12(18)6-9/h1-6H,7H2,(H,19,20).
What are the key properties of 2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-2-oxo-1-pyridinyl]acetic acid?
2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-2-oxo-1-pyridinyl]acetic acid has a molecular weight of 336.76 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-2-oxo-1-pyridinyl]acetic acid is sourced from PubChem (CID 126644421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).