methyl 3-(5-benzylthiadiazol-4-yl)sulfanylpropanoate

C13H14N2O2S2 — CID 14294209

IUPACmethyl 3-(5-benzylthiadiazol-4-yl)sulfanylpropanoate
SMILESCOC(=O)CCSc1nnsc1Cc1ccccc1
InChIInChI=1S/C13H14N2O2S2/c1-17-12(16)7-8-18-13-11(19-15-14-13)9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3
InChIKeyQCEJQEFBXLECPF-UHFFFAOYSA-N
MW294.40 g/mol
LogP2.78
Rot. Bonds6

About methyl 3-(5-benzylthiadiazol-4-yl)sulfanylpropanoate

methyl 3-(5-benzylthiadiazol-4-yl)sulfanylpropanoate (PubChem CID 14294209) has the molecular formula C13H14N2O2S2 and a molecular weight of 294.40 g/mol. Its IUPAC name is methyl 3-(5-benzylthiadiazol-4-yl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-(5-benzylthiadiazol-4-yl)sulfanylpropanoate
PubChem CID14294209
Molecular FormulaC13H14N2O2S2
Molecular Weight294.40 g/mol
Exact Mass294.05
IUPAC Namemethyl 3-(5-benzylthiadiazol-4-yl)sulfanylpropanoate
SMILESCOC(=O)CCSc1nnsc1Cc1ccccc1
InChIInChI=1S/C13H14N2O2S2/c1-17-12(16)7-8-18-13-11(19-15-14-13)9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3
InChIKeyQCEJQEFBXLECPF-UHFFFAOYSA-N
XLogP2.78
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-benzylthiadiazol-4-yl)sulfanylpropanoate?
The IUPAC name of methyl 3-(5-benzylthiadiazol-4-yl)sulfanylpropanoate (CID 14294209) is methyl 3-(5-benzylthiadiazol-4-yl)sulfanylpropanoate.
What is the SMILES notation for methyl 3-(5-benzylthiadiazol-4-yl)sulfanylpropanoate?
The canonical SMILES for methyl 3-(5-benzylthiadiazol-4-yl)sulfanylpropanoate is COC(=O)CCSc1nnsc1Cc1ccccc1.
What is the InChIKey of methyl 3-(5-benzylthiadiazol-4-yl)sulfanylpropanoate?
The InChIKey is QCEJQEFBXLECPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S2/c1-17-12(16)7-8-18-13-11(19-15-14-13)9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3.
What are the key properties of methyl 3-(5-benzylthiadiazol-4-yl)sulfanylpropanoate?
methyl 3-(5-benzylthiadiazol-4-yl)sulfanylpropanoate has a molecular weight of 294.40 g/mol, XLogP of 2.78, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-benzylthiadiazol-4-yl)sulfanylpropanoate is sourced from PubChem (CID 14294209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).