methyl 4-[2-(difluoromethylsulfonylamino)-1,3-thiazol-4-yl]butanoate

C9H12F2N2O4S2 — CID 80662409

IUPACmethyl 4-[2-(difluoromethylsulfonylamino)-1,3-thiazol-4-yl]butanoate
SMILESCOC(=O)CCCc1csc(NS(=O)(=O)C(F)F)n1
InChIInChI=1S/C9H12F2N2O4S2/c1-17-7(14)4-2-3-6-5-18-9(12-6)13-19(15,16)8(10)11/h5,8H,2-4H2,1H3,(H,12,13)
InChIKeyMZOGJBBZSDWDAO-UHFFFAOYSA-N
MW314.34 g/mol
LogP1.60
Rot. Bonds7

About methyl 4-[2-(difluoromethylsulfonylamino)-1,3-thiazol-4-yl]butanoate

methyl 4-[2-(difluoromethylsulfonylamino)-1,3-thiazol-4-yl]butanoate (PubChem CID 80662409) has the molecular formula C9H12F2N2O4S2 and a molecular weight of 314.34 g/mol. Its IUPAC name is methyl 4-[2-(difluoromethylsulfonylamino)-1,3-thiazol-4-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[2-(difluoromethylsulfonylamino)-1,3-thiazol-4-yl]butanoate
PubChem CID80662409
Molecular FormulaC9H12F2N2O4S2
Molecular Weight314.34 g/mol
Exact Mass314.02
IUPAC Namemethyl 4-[2-(difluoromethylsulfonylamino)-1,3-thiazol-4-yl]butanoate
SMILESCOC(=O)CCCc1csc(NS(=O)(=O)C(F)F)n1
InChIInChI=1S/C9H12F2N2O4S2/c1-17-7(14)4-2-3-6-5-18-9(12-6)13-19(15,16)8(10)11/h5,8H,2-4H2,1H3,(H,12,13)
InChIKeyMZOGJBBZSDWDAO-UHFFFAOYSA-N
XLogP1.60
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(difluoromethylsulfonylamino)-1,3-thiazol-4-yl]butanoate?
The IUPAC name of methyl 4-[2-(difluoromethylsulfonylamino)-1,3-thiazol-4-yl]butanoate (CID 80662409) is methyl 4-[2-(difluoromethylsulfonylamino)-1,3-thiazol-4-yl]butanoate.
What is the SMILES notation for methyl 4-[2-(difluoromethylsulfonylamino)-1,3-thiazol-4-yl]butanoate?
The canonical SMILES for methyl 4-[2-(difluoromethylsulfonylamino)-1,3-thiazol-4-yl]butanoate is COC(=O)CCCc1csc(NS(=O)(=O)C(F)F)n1.
What is the InChIKey of methyl 4-[2-(difluoromethylsulfonylamino)-1,3-thiazol-4-yl]butanoate?
The InChIKey is MZOGJBBZSDWDAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2N2O4S2/c1-17-7(14)4-2-3-6-5-18-9(12-6)13-19(15,16)8(10)11/h5,8H,2-4H2,1H3,(H,12,13).
What are the key properties of methyl 4-[2-(difluoromethylsulfonylamino)-1,3-thiazol-4-yl]butanoate?
methyl 4-[2-(difluoromethylsulfonylamino)-1,3-thiazol-4-yl]butanoate has a molecular weight of 314.34 g/mol, XLogP of 1.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(difluoromethylsulfonylamino)-1,3-thiazol-4-yl]butanoate is sourced from PubChem (CID 80662409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).