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

C12H11FN2O2S3 — CID 103749273

IUPACmethyl 2-fluoro-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2nnc(SC)s2)cc1F
InChIInChI=1S/C12H11FN2O2S3/c1-17-10(16)8-4-3-7(5-9(8)13)6-19-12-15-14-11(18-2)20-12/h3-5H,6H2,1-2H3
InChIKeyZENLYCVVPINOFK-UHFFFAOYSA-N
MW330.43 g/mol
LogP3.48
Rot. Bonds5

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

methyl 2-fluoro-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoate (PubChem CID 103749273) has the molecular formula C12H11FN2O2S3 and a molecular weight of 330.43 g/mol. Its IUPAC name is methyl 2-fluoro-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoate
PubChem CID103749273
Molecular FormulaC12H11FN2O2S3
Molecular Weight330.43 g/mol
Exact Mass330.00
IUPAC Namemethyl 2-fluoro-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2nnc(SC)s2)cc1F
InChIInChI=1S/C12H11FN2O2S3/c1-17-10(16)8-4-3-7(5-9(8)13)6-19-12-15-14-11(18-2)20-12/h3-5H,6H2,1-2H3
InChIKeyZENLYCVVPINOFK-UHFFFAOYSA-N
XLogP3.48
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoate?
The IUPAC name of methyl 2-fluoro-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoate (CID 103749273) is methyl 2-fluoro-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 2-fluoro-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoate?
The canonical SMILES for methyl 2-fluoro-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoate is COC(=O)c1ccc(CSc2nnc(SC)s2)cc1F.
What is the InChIKey of methyl 2-fluoro-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoate?
The InChIKey is ZENLYCVVPINOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O2S3/c1-17-10(16)8-4-3-7(5-9(8)13)6-19-12-15-14-11(18-2)20-12/h3-5H,6H2,1-2H3.
What are the key properties of methyl 2-fluoro-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoate?
methyl 2-fluoro-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoate has a molecular weight of 330.43 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoate is sourced from PubChem (CID 103749273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).