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

C12H12N2O2S2 — CID 660933

IUPACmethyl 3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1cccc(CSc2nnc(C)s2)c1
InChIInChI=1S/C12H12N2O2S2/c1-8-13-14-12(18-8)17-7-9-4-3-5-10(6-9)11(15)16-2/h3-6H,7H2,1-2H3
InChIKeyKJLODWNPVZRZCZ-UHFFFAOYSA-N
MW280.37 g/mol
LogP2.93
Rot. Bonds4

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

methyl 3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoate (PubChem CID 660933) has the molecular formula C12H12N2O2S2 and a molecular weight of 280.37 g/mol. Its IUPAC name is methyl 3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoate
PubChem CID660933
Molecular FormulaC12H12N2O2S2
Molecular Weight280.37 g/mol
Exact Mass280.03
IUPAC Namemethyl 3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1cccc(CSc2nnc(C)s2)c1
InChIInChI=1S/C12H12N2O2S2/c1-8-13-14-12(18-8)17-7-9-4-3-5-10(6-9)11(15)16-2/h3-6H,7H2,1-2H3
InChIKeyKJLODWNPVZRZCZ-UHFFFAOYSA-N
XLogP2.93
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoate?
The IUPAC name of methyl 3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoate (CID 660933) is methyl 3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoate?
The canonical SMILES for methyl 3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoate is COC(=O)c1cccc(CSc2nnc(C)s2)c1.
What is the InChIKey of methyl 3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoate?
The InChIKey is KJLODWNPVZRZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S2/c1-8-13-14-12(18-8)17-7-9-4-3-5-10(6-9)11(15)16-2/h3-6H,7H2,1-2H3.
What are the key properties of methyl 3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoate?
methyl 3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoate has a molecular weight of 280.37 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoate is sourced from PubChem (CID 660933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).