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

C11H10FN3O2S2 — CID 113254617

IUPACmethyl 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(CSc2nnc(N)s2)cc1F
InChIInChI=1S/C11H10FN3O2S2/c1-17-9(16)7-3-2-6(4-8(7)12)5-18-11-15-14-10(13)19-11/h2-4H,5H2,1H3,(H2,13,14)
InChIKeyYZQYHXLQXBYAKH-UHFFFAOYSA-N
MW299.35 g/mol
LogP2.34
Rot. Bonds4

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

methyl 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-fluorobenzoate (PubChem CID 113254617) has the molecular formula C11H10FN3O2S2 and a molecular weight of 299.35 g/mol. Its IUPAC name is methyl 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-fluorobenzoate
PubChem CID113254617
Molecular FormulaC11H10FN3O2S2
Molecular Weight299.35 g/mol
Exact Mass299.02
IUPAC Namemethyl 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(CSc2nnc(N)s2)cc1F
InChIInChI=1S/C11H10FN3O2S2/c1-17-9(16)7-3-2-6(4-8(7)12)5-18-11-15-14-10(13)19-11/h2-4H,5H2,1H3,(H2,13,14)
InChIKeyYZQYHXLQXBYAKH-UHFFFAOYSA-N
XLogP2.34
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-fluorobenzoate?
The IUPAC name of methyl 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-fluorobenzoate (CID 113254617) is methyl 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-fluorobenzoate.
What is the SMILES notation for methyl 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-fluorobenzoate?
The canonical SMILES for methyl 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-fluorobenzoate is COC(=O)c1ccc(CSc2nnc(N)s2)cc1F.
What is the InChIKey of methyl 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-fluorobenzoate?
The InChIKey is YZQYHXLQXBYAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN3O2S2/c1-17-9(16)7-3-2-6(4-8(7)12)5-18-11-15-14-10(13)19-11/h2-4H,5H2,1H3,(H2,13,14).
What are the key properties of methyl 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-fluorobenzoate?
methyl 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-fluorobenzoate has a molecular weight of 299.35 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-fluorobenzoate is sourced from PubChem (CID 113254617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).