3-[2-methyl-5-(oxan-2-yloxymethyl)-1,3-thiazol-4-yl]benzoic acid

C17H19NO4S — CID 18613074

IUPAC3-[2-methyl-5-(oxan-2-yloxymethyl)-1,3-thiazol-4-yl]benzoic acid
SMILESCc1nc(-c2cccc(C(=O)O)c2)c(COC2CCCCO2)s1
InChIInChI=1S/C17H19NO4S/c1-11-18-16(12-5-4-6-13(9-12)17(19)20)14(23-11)10-22-15-7-2-3-8-21-15/h4-6,9,15H,2-3,7-8,10H2,1H3,(H,19,20)
InChIKeyPUBZOTIZKBWGHZ-UHFFFAOYSA-N
MW333.41 g/mol
LogP3.86
Rot. Bonds5

About 3-[2-methyl-5-(oxan-2-yloxymethyl)-1,3-thiazol-4-yl]benzoic acid

3-[2-methyl-5-(oxan-2-yloxymethyl)-1,3-thiazol-4-yl]benzoic acid (PubChem CID 18613074) has the molecular formula C17H19NO4S and a molecular weight of 333.41 g/mol. Its IUPAC name is 3-[2-methyl-5-(oxan-2-yloxymethyl)-1,3-thiazol-4-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-methyl-5-(oxan-2-yloxymethyl)-1,3-thiazol-4-yl]benzoic acid
PubChem CID18613074
Molecular FormulaC17H19NO4S
Molecular Weight333.41 g/mol
Exact Mass333.10
IUPAC Name3-[2-methyl-5-(oxan-2-yloxymethyl)-1,3-thiazol-4-yl]benzoic acid
SMILESCc1nc(-c2cccc(C(=O)O)c2)c(COC2CCCCO2)s1
InChIInChI=1S/C17H19NO4S/c1-11-18-16(12-5-4-6-13(9-12)17(19)20)14(23-11)10-22-15-7-2-3-8-21-15/h4-6,9,15H,2-3,7-8,10H2,1H3,(H,19,20)
InChIKeyPUBZOTIZKBWGHZ-UHFFFAOYSA-N
XLogP3.86
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 ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-(oxan-2-yloxymethyl)-1,2-oxazol-5-yl]benzoic acid
CID 18548803
3-[5-(bromomethyl)-2-methyl-1,3-thiazol-4-yl]benzoic acid
CID 18613137
methyl 3-[2-methyl-6-(oxan-2-yloxymethyl)-4-pyridinyl]benzoate
CID 69489989
3-(oxan-2-yloxymethyl)benzamide
CID 139882771
3-[3-[1-methyl-3-(oxan-2-yloxymethyl)pyrazol-5-yl]phenyl]-3-oxopropanoic acid
CID 18613292
3-[5-(oxan-2-yloxymethyl)triazol-1-yl]benzoic acid
CID 18548708
tert-butyl 3-[3-[2-(oxan-2-yloxymethyl)-4-pyridinyl]phenyl]-3-oxopropanoate
CID 69486907
1,3-bis[3-(oxan-2-yloxymethyl)phenyl]propan-2-one
CID 146792534
methyl 7-[3-(oxan-2-yloxymethyl)phenyl]naphthalene-2-carboxylate
CID 10022408
[4-(oxan-2-yloxymethyl)phenyl]-diphenylphosphane
CID 71336769
3-[2-(oxan-2-yloxy)phenyl]benzamide
CID 139985534
3-methyl-2-[2-(oxan-2-yloxy)ethoxymethyl]benzoic acid
CID 122573168

Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-5-(oxan-2-yloxymethyl)-1,3-thiazol-4-yl]benzoic acid?
The IUPAC name of 3-[2-methyl-5-(oxan-2-yloxymethyl)-1,3-thiazol-4-yl]benzoic acid (CID 18613074) is 3-[2-methyl-5-(oxan-2-yloxymethyl)-1,3-thiazol-4-yl]benzoic acid.
What is the SMILES notation for 3-[2-methyl-5-(oxan-2-yloxymethyl)-1,3-thiazol-4-yl]benzoic acid?
The canonical SMILES for 3-[2-methyl-5-(oxan-2-yloxymethyl)-1,3-thiazol-4-yl]benzoic acid is Cc1nc(-c2cccc(C(=O)O)c2)c(COC2CCCCO2)s1.
What is the InChIKey of 3-[2-methyl-5-(oxan-2-yloxymethyl)-1,3-thiazol-4-yl]benzoic acid?
The InChIKey is PUBZOTIZKBWGHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4S/c1-11-18-16(12-5-4-6-13(9-12)17(19)20)14(23-11)10-22-15-7-2-3-8-21-15/h4-6,9,15H,2-3,7-8,10H2,1H3,(H,19,20).
What are the key properties of 3-[2-methyl-5-(oxan-2-yloxymethyl)-1,3-thiazol-4-yl]benzoic acid?
3-[2-methyl-5-(oxan-2-yloxymethyl)-1,3-thiazol-4-yl]benzoic acid has a molecular weight of 333.41 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-5-(oxan-2-yloxymethyl)-1,3-thiazol-4-yl]benzoic acid is sourced from PubChem (CID 18613074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).