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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Related Compounds

3-(Oxan-4-ylmethoxy)-5-[5-(trifluoromethyl)-1,3-thiazol-2-yl]benzoic acid
CID 121397236
3-[1-[(2-Methylpropan-2-yl)oxycarbonyl]-2-(trifluoromethyl)piperidin-4-yl]oxy-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid
CID 121397377
3-[[3-Fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid
CID 121397436
Methyl 3-(5-methyl-1,3-thiazol-2-yl)-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxybenzoate
CID 121397459
Methyl 3-[1-(2,2-difluoroethyl)piperidin-4-yl]oxy-5-(5-methyl-1,3-thiazol-2-yl)benzoate
CID 121397483
Methyl 3-(oxan-4-ylmethoxy)-5-[5-(trifluoromethyl)-1,3-thiazol-2-yl]benzoate
CID 121397546
3-[3-Fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid
CID 121397621
3-(5-methyl-1,3-thiazol-2-yl)-5-[[(2R)-morpholin-2-yl]methoxy]benzoic acid;2,2,2-trifluoroacetic acid
CID 121397628
3-[[4,4-Difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid
CID 121397647
3-(5-Methyl-1,3-thiazol-2-yl)-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxybenzoic acid
CID 121397693
Tert-butyl 3-fluoro-4-[3-methoxycarbonyl-5-(5-methyl-1,3-thiazol-2-yl)phenoxy]piperidine-1-carboxylate
CID 121397703
2-Tert-butyl-3-fluoro-4-[3-methoxycarbonyl-5-(5-methyl-1,3-thiazol-2-yl)phenoxy]piperidine-1-carboxylic acid
CID 121397705

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).