methyl 2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

C12H13N3O2S2 — CID 2585798

IUPACmethyl 2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(Nc2ccccc2C)s1
InChIInChI=1S/C12H13N3O2S2/c1-8-5-3-4-6-9(8)13-11-14-15-12(19-11)18-7-10(16)17-2/h3-6H,7H2,1-2H3,(H,13,14)
InChIKeyFBVZNTZFEMECPG-UHFFFAOYSA-N
MW295.39 g/mol
LogP2.86
Rot. Bonds5

About methyl 2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

methyl 2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (PubChem CID 2585798) has the molecular formula C12H13N3O2S2 and a molecular weight of 295.39 g/mol. Its IUPAC name is methyl 2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
PubChem CID2585798
Molecular FormulaC12H13N3O2S2
Molecular Weight295.39 g/mol
Exact Mass295.04
IUPAC Namemethyl 2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(Nc2ccccc2C)s1
InChIInChI=1S/C12H13N3O2S2/c1-8-5-3-4-6-9(8)13-11-14-15-12(19-11)18-7-10(16)17-2/h3-6H,7H2,1-2H3,(H,13,14)
InChIKeyFBVZNTZFEMECPG-UHFFFAOYSA-N
XLogP2.86
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (CID 2585798) is methyl 2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is COC(=O)CSc1nnc(Nc2ccccc2C)s1.
What is the InChIKey of methyl 2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The InChIKey is FBVZNTZFEMECPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S2/c1-8-5-3-4-6-9(8)13-11-14-15-12(19-11)18-7-10(16)17-2/h3-6H,7H2,1-2H3,(H,13,14).
What are the key properties of methyl 2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
methyl 2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate has a molecular weight of 295.39 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 2585798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).