methyl 2-[(5-chlorothiadiazol-4-yl)methyl-methylamino]acetate

C7H10ClN3O2S — CID 60691499

IUPACmethyl 2-[(5-chlorothiadiazol-4-yl)methyl-methylamino]acetate
SMILESCOC(=O)CN(C)Cc1nnsc1Cl
InChIInChI=1S/C7H10ClN3O2S/c1-11(4-6(12)13-2)3-5-7(8)14-10-9-5/h3-4H2,1-2H3
InChIKeyCPPSJWXGTQCJAI-UHFFFAOYSA-N
MW235.70 g/mol
LogP0.80
Rot. Bonds4

About methyl 2-[(5-chlorothiadiazol-4-yl)methyl-methylamino]acetate

methyl 2-[(5-chlorothiadiazol-4-yl)methyl-methylamino]acetate (PubChem CID 60691499) has the molecular formula C7H10ClN3O2S and a molecular weight of 235.70 g/mol. Its IUPAC name is methyl 2-[(5-chlorothiadiazol-4-yl)methyl-methylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[(5-chlorothiadiazol-4-yl)methyl-methylamino]acetate
PubChem CID60691499
Molecular FormulaC7H10ClN3O2S
Molecular Weight235.70 g/mol
Exact Mass235.02
IUPAC Namemethyl 2-[(5-chlorothiadiazol-4-yl)methyl-methylamino]acetate
SMILESCOC(=O)CN(C)Cc1nnsc1Cl
InChIInChI=1S/C7H10ClN3O2S/c1-11(4-6(12)13-2)3-5-7(8)14-10-9-5/h3-4H2,1-2H3
InChIKeyCPPSJWXGTQCJAI-UHFFFAOYSA-N
XLogP0.80
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.70
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-chlorothiadiazol-4-yl)methyl-methylamino]acetate?
The IUPAC name of methyl 2-[(5-chlorothiadiazol-4-yl)methyl-methylamino]acetate (CID 60691499) is methyl 2-[(5-chlorothiadiazol-4-yl)methyl-methylamino]acetate.
What is the SMILES notation for methyl 2-[(5-chlorothiadiazol-4-yl)methyl-methylamino]acetate?
The canonical SMILES for methyl 2-[(5-chlorothiadiazol-4-yl)methyl-methylamino]acetate is COC(=O)CN(C)Cc1nnsc1Cl.
What is the InChIKey of methyl 2-[(5-chlorothiadiazol-4-yl)methyl-methylamino]acetate?
The InChIKey is CPPSJWXGTQCJAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10ClN3O2S/c1-11(4-6(12)13-2)3-5-7(8)14-10-9-5/h3-4H2,1-2H3.
What are the key properties of methyl 2-[(5-chlorothiadiazol-4-yl)methyl-methylamino]acetate?
methyl 2-[(5-chlorothiadiazol-4-yl)methyl-methylamino]acetate has a molecular weight of 235.70 g/mol, XLogP of 0.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-chlorothiadiazol-4-yl)methyl-methylamino]acetate is sourced from PubChem (CID 60691499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).