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

C11H11N3O2S2 — CID 2384734

IUPACmethyl 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2nnc(N)s2)cc1
InChIInChI=1S/C11H11N3O2S2/c1-16-9(15)8-4-2-7(3-5-8)6-17-11-14-13-10(12)18-11/h2-5H,6H2,1H3,(H2,12,13)
InChIKeyTUAWMVVZGWUDRP-UHFFFAOYSA-N
MW281.36 g/mol
LogP2.20
Rot. Bonds4

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

methyl 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoate (PubChem CID 2384734) has the molecular formula C11H11N3O2S2 and a molecular weight of 281.36 g/mol. Its IUPAC name is methyl 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoate
PubChem CID2384734
Molecular FormulaC11H11N3O2S2
Molecular Weight281.36 g/mol
Exact Mass281.03
IUPAC Namemethyl 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2nnc(N)s2)cc1
InChIInChI=1S/C11H11N3O2S2/c1-16-9(15)8-4-2-7(3-5-8)6-17-11-14-13-10(12)18-11/h2-5H,6H2,1H3,(H2,12,13)
InChIKeyTUAWMVVZGWUDRP-UHFFFAOYSA-N
XLogP2.20
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.20
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]benzoate?
The IUPAC name of methyl 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoate (CID 2384734) is methyl 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoate?
The canonical SMILES for methyl 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoate is COC(=O)c1ccc(CSc2nnc(N)s2)cc1.
What is the InChIKey of methyl 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoate?
The InChIKey is TUAWMVVZGWUDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2S2/c1-16-9(15)8-4-2-7(3-5-8)6-17-11-14-13-10(12)18-11/h2-5H,6H2,1H3,(H2,12,13).
What are the key properties of methyl 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoate?
methyl 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoate has a molecular weight of 281.36 g/mol, XLogP of 2.20, 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]benzoate is sourced from PubChem (CID 2384734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).