3-(oxolan-2-ylmethoxy)-5-(5-propan-2-yl-1,3-thiazol-2-yl)benzoic acid

C18H21NO4S — CID 145096537

IUPAC3-(oxolan-2-ylmethoxy)-5-(5-propan-2-yl-1,3-thiazol-2-yl)benzoic acid
SMILESCC(C)c1cnc(-c2cc(OCC3CCCO3)cc(C(=O)O)c2)s1
InChIInChI=1S/C18H21NO4S/c1-11(2)16-9-19-17(24-16)12-6-13(18(20)21)8-15(7-12)23-10-14-4-3-5-22-14/h6-9,11,14H,3-5,10H2,1-2H3,(H,20,21)
InChIKeyDESZHULGNFDFLD-UHFFFAOYSA-N
MW347.44 g/mol
LogP4.19
Rot. Bonds6

About 3-(oxolan-2-ylmethoxy)-5-(5-propan-2-yl-1,3-thiazol-2-yl)benzoic acid

3-(oxolan-2-ylmethoxy)-5-(5-propan-2-yl-1,3-thiazol-2-yl)benzoic acid (PubChem CID 145096537) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is 3-(oxolan-2-ylmethoxy)-5-(5-propan-2-yl-1,3-thiazol-2-yl)benzoic acid.

Molecular Properties

Compound Name3-(oxolan-2-ylmethoxy)-5-(5-propan-2-yl-1,3-thiazol-2-yl)benzoic acid
PubChem CID145096537
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC Name3-(oxolan-2-ylmethoxy)-5-(5-propan-2-yl-1,3-thiazol-2-yl)benzoic acid
SMILESCC(C)c1cnc(-c2cc(OCC3CCCO3)cc(C(=O)O)c2)s1
InChIInChI=1S/C18H21NO4S/c1-11(2)16-9-19-17(24-16)12-6-13(18(20)21)8-15(7-12)23-10-14-4-3-5-22-14/h6-9,11,14H,3-5,10H2,1-2H3,(H,20,21)
InChIKeyDESZHULGNFDFLD-UHFFFAOYSA-N
XLogP4.19
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[(2R)-oxolan-2-yl]methoxy]-5-(5-propan-2-yl-1,3-thiazol-2-yl)benzamide
CID 175824971
N-[(1R)-1-(6-methylpyridazin-3-yl)ethyl]-3-(oxolan-2-ylmethoxy)-5-(5-propan-2-yl-1,3-thiazol-2-yl)benzamide
CID 121405137
N-[(1R)-1-(6-methylpyridazin-3-yl)ethyl]-3-[[(2S)-oxolan-2-yl]methoxy]-5-(5-propan-2-yl-1,3-thiazol-2-yl)benzamide
CID 121397738
3-(oxolan-3-yloxy)-5-(5-propan-2-yl-1,3-thiazol-2-yl)benzoic acid
CID 153094492
N-[(1R)-1-(5-methylpyrazin-2-yl)ethyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-[[(2R)-oxolan-2-yl]methoxy]benzamide
CID 121397244
N-[1-(5-methylpyrazin-2-yl)ethyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-[[(2R)-oxolan-2-yl]methoxy]benzamide
CID 134328277
N-[(5-methylpyrazin-2-yl)methyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-(oxolan-2-ylmethoxy)benzamide
CID 134328164
3-(5-cyclobutyl-1,3-thiazol-2-yl)-5-[[(2S)-oxolan-2-yl]methoxy]-N-[(1R)-1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide
CID 121397755
N-[(5-chloro-3-fluoro-2-pyridinyl)methyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-[[(2S)-oxolan-2-yl]methoxy]benzamide
CID 121397391
3-[[(3S)-oxolan-3-yl]methoxy]-5-(5-propan-2-yl-1,3-thiazol-2-yl)-N-[1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide
CID 134328275
3-(4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]-5-(oxolan-2-ylmethoxy)benzamide
CID 58188284
3-(5-methyl-1,3-thiazol-2-yl)-5-[[(3S)-5-oxomorpholin-3-yl]methoxy]benzoic acid
CID 121397148

Frequently Asked Questions

What is the IUPAC name of 3-(oxolan-2-ylmethoxy)-5-(5-propan-2-yl-1,3-thiazol-2-yl)benzoic acid?
The IUPAC name of 3-(oxolan-2-ylmethoxy)-5-(5-propan-2-yl-1,3-thiazol-2-yl)benzoic acid (CID 145096537) is 3-(oxolan-2-ylmethoxy)-5-(5-propan-2-yl-1,3-thiazol-2-yl)benzoic acid.
What is the SMILES notation for 3-(oxolan-2-ylmethoxy)-5-(5-propan-2-yl-1,3-thiazol-2-yl)benzoic acid?
The canonical SMILES for 3-(oxolan-2-ylmethoxy)-5-(5-propan-2-yl-1,3-thiazol-2-yl)benzoic acid is CC(C)c1cnc(-c2cc(OCC3CCCO3)cc(C(=O)O)c2)s1.
What is the InChIKey of 3-(oxolan-2-ylmethoxy)-5-(5-propan-2-yl-1,3-thiazol-2-yl)benzoic acid?
The InChIKey is DESZHULGNFDFLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4S/c1-11(2)16-9-19-17(24-16)12-6-13(18(20)21)8-15(7-12)23-10-14-4-3-5-22-14/h6-9,11,14H,3-5,10H2,1-2H3,(H,20,21).
What are the key properties of 3-(oxolan-2-ylmethoxy)-5-(5-propan-2-yl-1,3-thiazol-2-yl)benzoic acid?
3-(oxolan-2-ylmethoxy)-5-(5-propan-2-yl-1,3-thiazol-2-yl)benzoic acid has a molecular weight of 347.44 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxolan-2-ylmethoxy)-5-(5-propan-2-yl-1,3-thiazol-2-yl)benzoic acid is sourced from PubChem (CID 145096537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).