methyl 3-[(5-methyl-1,3,4-thiadiazol-2-yl)oxy]-5-(5-methyl-1,3-thiazol-2-yl)benzoate

C15H13N3O3S2 — CID 121397302

IUPACmethyl 3-[(5-methyl-1,3,4-thiadiazol-2-yl)oxy]-5-(5-methyl-1,3-thiazol-2-yl)benzoate
SMILESCOC(=O)c1cc(Oc2nnc(C)s2)cc(-c2ncc(C)s2)c1
InChIInChI=1S/C15H13N3O3S2/c1-8-7-16-13(22-8)10-4-11(14(19)20-3)6-12(5-10)21-15-18-17-9(2)23-15/h4-7H,1-3H3
InChIKeyXHPMSLSRIPAEBN-UHFFFAOYSA-N
MW347.42 g/mol
LogP3.86
Rot. Bonds4

About methyl 3-[(5-methyl-1,3,4-thiadiazol-2-yl)oxy]-5-(5-methyl-1,3-thiazol-2-yl)benzoate

methyl 3-[(5-methyl-1,3,4-thiadiazol-2-yl)oxy]-5-(5-methyl-1,3-thiazol-2-yl)benzoate (PubChem CID 121397302) has the molecular formula C15H13N3O3S2 and a molecular weight of 347.42 g/mol. Its IUPAC name is methyl 3-[(5-methyl-1,3,4-thiadiazol-2-yl)oxy]-5-(5-methyl-1,3-thiazol-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-[(5-methyl-1,3,4-thiadiazol-2-yl)oxy]-5-(5-methyl-1,3-thiazol-2-yl)benzoate
PubChem CID121397302
Molecular FormulaC15H13N3O3S2
Molecular Weight347.42 g/mol
Exact Mass347.04
IUPAC Namemethyl 3-[(5-methyl-1,3,4-thiadiazol-2-yl)oxy]-5-(5-methyl-1,3-thiazol-2-yl)benzoate
SMILESCOC(=O)c1cc(Oc2nnc(C)s2)cc(-c2ncc(C)s2)c1
InChIInChI=1S/C15H13N3O3S2/c1-8-7-16-13(22-8)10-4-11(14(19)20-3)6-12(5-10)21-15-18-17-9(2)23-15/h4-7H,1-3H3
InChIKeyXHPMSLSRIPAEBN-UHFFFAOYSA-N
XLogP3.86
TPSA74.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-[(5-methyl-1,3,4-thiadiazol-2-yl)oxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzamide
CID 146501329
methyl 3-(5-methyl-1,3-thiazol-2-yl)-5-[[(3R)-5-oxomorpholin-3-yl]methoxy]benzoate
CID 121397853
5-[(5-methyl-1,3,4-thiadiazol-2-yl)oxy]pyridine-3-carboxylic acid
CID 65208563
N-[(5-methylpyrazin-2-yl)methyl]-3-[(2-methyl-4-pyridinyl)oxy]-5-(5-methyl-1,3-thiazol-2-yl)benzamide
CID 121397645
methyl 3-(5-ethyl-1,3-thiazol-2-yl)-5-hydroxybenzoate
CID 121397503
3-[(3-methyloxolan-3-yl)methoxy]-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid
CID 121397430
3-(1-acetylpiperidin-4-yl)oxy-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid
CID 121397723
methyl 3-(5-ethyl-1,3-thiazol-2-yl)-5-[(3R)-oxolan-3-yl]oxybenzoate
CID 121397743
3-(2-methylpropoxy)-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
CID 145096520
3-(5-methyl-1,3-thiazol-2-yl)benzoic acid
CID 54594926
3-(3-hydroxybutan-2-yloxy)-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1S)-1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide
CID 138375411
N-[(6-methylpyridazin-3-yl)methyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-(oxan-4-yloxy)benzamide
CID 121397341

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-methyl-1,3,4-thiadiazol-2-yl)oxy]-5-(5-methyl-1,3-thiazol-2-yl)benzoate?
The IUPAC name of methyl 3-[(5-methyl-1,3,4-thiadiazol-2-yl)oxy]-5-(5-methyl-1,3-thiazol-2-yl)benzoate (CID 121397302) is methyl 3-[(5-methyl-1,3,4-thiadiazol-2-yl)oxy]-5-(5-methyl-1,3-thiazol-2-yl)benzoate.
What is the SMILES notation for methyl 3-[(5-methyl-1,3,4-thiadiazol-2-yl)oxy]-5-(5-methyl-1,3-thiazol-2-yl)benzoate?
The canonical SMILES for methyl 3-[(5-methyl-1,3,4-thiadiazol-2-yl)oxy]-5-(5-methyl-1,3-thiazol-2-yl)benzoate is COC(=O)c1cc(Oc2nnc(C)s2)cc(-c2ncc(C)s2)c1.
What is the InChIKey of methyl 3-[(5-methyl-1,3,4-thiadiazol-2-yl)oxy]-5-(5-methyl-1,3-thiazol-2-yl)benzoate?
The InChIKey is XHPMSLSRIPAEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O3S2/c1-8-7-16-13(22-8)10-4-11(14(19)20-3)6-12(5-10)21-15-18-17-9(2)23-15/h4-7H,1-3H3.
What are the key properties of methyl 3-[(5-methyl-1,3,4-thiadiazol-2-yl)oxy]-5-(5-methyl-1,3-thiazol-2-yl)benzoate?
methyl 3-[(5-methyl-1,3,4-thiadiazol-2-yl)oxy]-5-(5-methyl-1,3-thiazol-2-yl)benzoate has a molecular weight of 347.42 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-methyl-1,3,4-thiadiazol-2-yl)oxy]-5-(5-methyl-1,3-thiazol-2-yl)benzoate is sourced from PubChem (CID 121397302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).