methyl 2-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate

C13H14N2O2S2 — CID 23007021

IUPACmethyl 2-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
SMILESCOC(=O)C(C)Sc1nnc(-c2ccc(C)cc2)s1
InChIInChI=1S/C13H14N2O2S2/c1-8-4-6-10(7-5-8)11-14-15-13(19-11)18-9(2)12(16)17-3/h4-7,9H,1-3H3
InChIKeyLPSNHBDHSYWTKP-UHFFFAOYSA-N
MW294.40 g/mol
LogP3.17
Rot. Bonds4

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

methyl 2-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate (PubChem CID 23007021) has the molecular formula C13H14N2O2S2 and a molecular weight of 294.40 g/mol. Its IUPAC name is methyl 2-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
PubChem CID23007021
Molecular FormulaC13H14N2O2S2
Molecular Weight294.40 g/mol
Exact Mass294.05
IUPAC Namemethyl 2-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
SMILESCOC(=O)C(C)Sc1nnc(-c2ccc(C)cc2)s1
InChIInChI=1S/C13H14N2O2S2/c1-8-4-6-10(7-5-8)11-14-15-13(19-11)18-9(2)12(16)17-3/h4-7,9H,1-3H3
InChIKeyLPSNHBDHSYWTKP-UHFFFAOYSA-N
XLogP3.17
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate?
The IUPAC name of methyl 2-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate (CID 23007021) is methyl 2-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate.
What is the SMILES notation for methyl 2-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate?
The canonical SMILES for methyl 2-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate is COC(=O)C(C)Sc1nnc(-c2ccc(C)cc2)s1.
What is the InChIKey of methyl 2-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate?
The InChIKey is LPSNHBDHSYWTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S2/c1-8-4-6-10(7-5-8)11-14-15-13(19-11)18-9(2)12(16)17-3/h4-7,9H,1-3H3.
What are the key properties of methyl 2-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate?
methyl 2-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate has a molecular weight of 294.40 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate is sourced from PubChem (CID 23007021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).