3-(5-chloro-1,3-thiazol-2-yl)-5-(oxan-4-yloxy)benzoic acid

C15H14ClNO4S — CID 121397311

IUPAC3-(5-chloro-1,3-thiazol-2-yl)-5-(oxan-4-yloxy)benzoic acid
SMILESO=C(O)c1cc(OC2CCOCC2)cc(-c2ncc(Cl)s2)c1
InChIInChI=1S/C15H14ClNO4S/c16-13-8-17-14(22-13)9-5-10(15(18)19)7-12(6-9)21-11-1-3-20-4-2-11/h5-8,11H,1-4H2,(H,18,19)
InChIKeyOJOFFUIHIAUWHG-UHFFFAOYSA-N
MW339.80 g/mol
LogP3.72
Rot. Bonds4

About 3-(5-chloro-1,3-thiazol-2-yl)-5-(oxan-4-yloxy)benzoic acid

3-(5-chloro-1,3-thiazol-2-yl)-5-(oxan-4-yloxy)benzoic acid (PubChem CID 121397311) has the molecular formula C15H14ClNO4S and a molecular weight of 339.80 g/mol. Its IUPAC name is 3-(5-chloro-1,3-thiazol-2-yl)-5-(oxan-4-yloxy)benzoic acid.

Molecular Properties

Compound Name3-(5-chloro-1,3-thiazol-2-yl)-5-(oxan-4-yloxy)benzoic acid
PubChem CID121397311
Molecular FormulaC15H14ClNO4S
Molecular Weight339.80 g/mol
Exact Mass339.03
IUPAC Name3-(5-chloro-1,3-thiazol-2-yl)-5-(oxan-4-yloxy)benzoic acid
SMILESO=C(O)c1cc(OC2CCOCC2)cc(-c2ncc(Cl)s2)c1
InChIInChI=1S/C15H14ClNO4S/c16-13-8-17-14(22-13)9-5-10(15(18)19)7-12(6-9)21-11-1-3-20-4-2-11/h5-8,11H,1-4H2,(H,18,19)
InChIKeyOJOFFUIHIAUWHG-UHFFFAOYSA-N
XLogP3.72
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.80
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-1,3-thiazol-2-yl)-5-(oxan-4-yloxy)benzoic acid?
The IUPAC name of 3-(5-chloro-1,3-thiazol-2-yl)-5-(oxan-4-yloxy)benzoic acid (CID 121397311) is 3-(5-chloro-1,3-thiazol-2-yl)-5-(oxan-4-yloxy)benzoic acid.
What is the SMILES notation for 3-(5-chloro-1,3-thiazol-2-yl)-5-(oxan-4-yloxy)benzoic acid?
The canonical SMILES for 3-(5-chloro-1,3-thiazol-2-yl)-5-(oxan-4-yloxy)benzoic acid is O=C(O)c1cc(OC2CCOCC2)cc(-c2ncc(Cl)s2)c1.
What is the InChIKey of 3-(5-chloro-1,3-thiazol-2-yl)-5-(oxan-4-yloxy)benzoic acid?
The InChIKey is OJOFFUIHIAUWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO4S/c16-13-8-17-14(22-13)9-5-10(15(18)19)7-12(6-9)21-11-1-3-20-4-2-11/h5-8,11H,1-4H2,(H,18,19).
What are the key properties of 3-(5-chloro-1,3-thiazol-2-yl)-5-(oxan-4-yloxy)benzoic acid?
3-(5-chloro-1,3-thiazol-2-yl)-5-(oxan-4-yloxy)benzoic acid has a molecular weight of 339.80 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-1,3-thiazol-2-yl)-5-(oxan-4-yloxy)benzoic acid is sourced from PubChem (CID 121397311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).