3-[(3-methyloxolan-3-yl)methoxy]-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid

C17H19NO4S — CID 121397430

IUPAC3-[(3-methyloxolan-3-yl)methoxy]-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid
SMILESCc1cnc(-c2cc(OCC3(C)CCOC3)cc(C(=O)O)c2)s1
InChIInChI=1S/C17H19NO4S/c1-11-8-18-15(23-11)12-5-13(16(19)20)7-14(6-12)22-10-17(2)3-4-21-9-17/h5-8H,3-4,9-10H2,1-2H3,(H,19,20)
InChIKeyQDPMXUZGBMEMHZ-UHFFFAOYSA-N
MW333.41 g/mol
LogP3.62
Rot. Bonds5

About 3-[(3-methyloxolan-3-yl)methoxy]-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid

3-[(3-methyloxolan-3-yl)methoxy]-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid (PubChem CID 121397430) has the molecular formula C17H19NO4S and a molecular weight of 333.41 g/mol. Its IUPAC name is 3-[(3-methyloxolan-3-yl)methoxy]-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid.

Molecular Properties

Compound Name3-[(3-methyloxolan-3-yl)methoxy]-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid
PubChem CID121397430
Molecular FormulaC17H19NO4S
Molecular Weight333.41 g/mol
Exact Mass333.10
IUPAC Name3-[(3-methyloxolan-3-yl)methoxy]-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid
SMILESCc1cnc(-c2cc(OCC3(C)CCOC3)cc(C(=O)O)c2)s1
InChIInChI=1S/C17H19NO4S/c1-11-8-18-15(23-11)12-5-13(16(19)20)7-14(6-12)22-10-17(2)3-4-21-9-17/h5-8H,3-4,9-10H2,1-2H3,(H,19,20)
InChIKeyQDPMXUZGBMEMHZ-UHFFFAOYSA-N
XLogP3.62
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-methylmorpholin-3-yl)methoxy]-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid
CID 147768536
3-(5-methyl-1,3-thiazol-2-yl)-5-[[(3R)-5-oxomorpholin-3-yl]methoxy]benzoic acid
CID 121397688
3-(5-methyl-1,3-thiazol-2-yl)-5-[[(3S)-5-oxomorpholin-3-yl]methoxy]benzoic acid
CID 121397148
3-[[(3S)-4-methyl-5-oxomorpholin-3-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid
CID 121397417
3-(1-acetylpiperidin-4-yl)oxy-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid
CID 121397723
3-[(3-methoxyoxetan-3-yl)methoxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
CID 175391413
methyl 3-(5-methyl-1,3-thiazol-2-yl)-5-[[(3R)-5-oxomorpholin-3-yl]methoxy]benzoate
CID 121397853
2-[3-methyl-4-[(3-methyloxolan-3-yl)methoxy]phenyl]-1,3-thiazole-4-carboxylic acid
CID 151723439
3-(5-methyl-1,3-thiazol-2-yl)benzoic acid
CID 54594926
3-(oxolan-3-yloxy)-5-(5-propan-2-yl-1,3-thiazol-2-yl)benzoic acid
CID 153094492
3-(3-methyloxetan-3-yl)oxy-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
CID 121397627
3-(oxolan-2-ylmethoxy)-5-(5-propan-2-yl-1,3-thiazol-2-yl)benzoic acid
CID 145096537

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methyloxolan-3-yl)methoxy]-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid?
The IUPAC name of 3-[(3-methyloxolan-3-yl)methoxy]-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid (CID 121397430) is 3-[(3-methyloxolan-3-yl)methoxy]-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid.
What is the SMILES notation for 3-[(3-methyloxolan-3-yl)methoxy]-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid?
The canonical SMILES for 3-[(3-methyloxolan-3-yl)methoxy]-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid is Cc1cnc(-c2cc(OCC3(C)CCOC3)cc(C(=O)O)c2)s1.
What is the InChIKey of 3-[(3-methyloxolan-3-yl)methoxy]-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid?
The InChIKey is QDPMXUZGBMEMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4S/c1-11-8-18-15(23-11)12-5-13(16(19)20)7-14(6-12)22-10-17(2)3-4-21-9-17/h5-8H,3-4,9-10H2,1-2H3,(H,19,20).
What are the key properties of 3-[(3-methyloxolan-3-yl)methoxy]-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid?
3-[(3-methyloxolan-3-yl)methoxy]-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid has a molecular weight of 333.41 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methyloxolan-3-yl)methoxy]-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid is sourced from PubChem (CID 121397430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).