4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-3-methoxybenzoic acid

C14H16N2O4S — CID 65275348

IUPAC4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1Oc1nc(C(C)(C)C)ns1
InChIInChI=1S/C14H16N2O4S/c1-14(2,3)12-15-13(21-16-12)20-9-6-5-8(11(17)18)7-10(9)19-4/h5-7H,1-4H3,(H,17,18)
InChIKeyROZDABZHIATZKN-UHFFFAOYSA-N
MW308.36 g/mol
LogP3.33
Rot. Bonds4

About 4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-3-methoxybenzoic acid

4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-3-methoxybenzoic acid (PubChem CID 65275348) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is 4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-3-methoxybenzoic acid
PubChem CID65275348
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Name4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1Oc1nc(C(C)(C)C)ns1
InChIInChI=1S/C14H16N2O4S/c1-14(2,3)12-15-13(21-16-12)20-9-6-5-8(11(17)18)7-10(9)19-4/h5-7H,1-4H3,(H,17,18)
InChIKeyROZDABZHIATZKN-UHFFFAOYSA-N
XLogP3.33
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-4-chlorobenzoic acid
CID 65274956
2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-4-fluorobenzoic acid
CID 107016611
3,4-dimethoxybenzoic acid;methanol
CID 144580050
4-methoxy-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]benzoic acid
CID 114450108
4-[5-(4-carboxy-2-methoxyphenoxy)pentoxy]-3-methoxybenzoic acid
CID 15329160
4-[3-(4-carboxy-2-methoxyphenoxy)propoxy]-3-methoxybenzoic acid
CID 11132553
3-[(4-bromo-1,3-thiazol-2-yl)oxy]-4-methoxybenzoic acid
CID 79732438
3-methoxy-4-(5-methylpyrimidin-2-yl)oxybenzoic acid
CID 55161660
3-methyl-4-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)oxy]benzoic acid
CID 107672723
4-(2-amino-2-methylpropoxy)-3-methoxybenzoic acid
CID 117053424
5-methyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxy]benzoic acid
CID 107305803
4-(4-fluorophenoxy)-3-methoxybenzoic acid
CID 170440931

Frequently Asked Questions

What is the IUPAC name of 4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-3-methoxybenzoic acid?
The IUPAC name of 4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-3-methoxybenzoic acid (CID 65275348) is 4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-3-methoxybenzoic acid?
The canonical SMILES for 4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1Oc1nc(C(C)(C)C)ns1.
What is the InChIKey of 4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-3-methoxybenzoic acid?
The InChIKey is ROZDABZHIATZKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-14(2,3)12-15-13(21-16-12)20-9-6-5-8(11(17)18)7-10(9)19-4/h5-7H,1-4H3,(H,17,18).
What are the key properties of 4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-3-methoxybenzoic acid?
4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-3-methoxybenzoic acid has a molecular weight of 308.36 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-3-methoxybenzoic acid is sourced from PubChem (CID 65275348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).