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

C10H12F2N2O3S — CID 103514354

IUPACmethyl 4-[2-[(2,2-difluoroacetyl)amino]-1,3-thiazol-4-yl]butanoate
SMILESCOC(=O)CCCc1csc(NC(=O)C(F)F)n1
InChIInChI=1S/C10H12F2N2O3S/c1-17-7(15)4-2-3-6-5-18-10(13-6)14-9(16)8(11)12/h5,8H,2-4H2,1H3,(H,13,14,16)
InChIKeyBMBVWYXFMBYOMC-UHFFFAOYSA-N
MW278.28 g/mol
LogP1.84
Rot. Bonds6

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

methyl 4-[2-[(2,2-difluoroacetyl)amino]-1,3-thiazol-4-yl]butanoate (PubChem CID 103514354) has the molecular formula C10H12F2N2O3S and a molecular weight of 278.28 g/mol. Its IUPAC name is methyl 4-[2-[(2,2-difluoroacetyl)amino]-1,3-thiazol-4-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[2-[(2,2-difluoroacetyl)amino]-1,3-thiazol-4-yl]butanoate
PubChem CID103514354
Molecular FormulaC10H12F2N2O3S
Molecular Weight278.28 g/mol
Exact Mass278.05
IUPAC Namemethyl 4-[2-[(2,2-difluoroacetyl)amino]-1,3-thiazol-4-yl]butanoate
SMILESCOC(=O)CCCc1csc(NC(=O)C(F)F)n1
InChIInChI=1S/C10H12F2N2O3S/c1-17-7(15)4-2-3-6-5-18-10(13-6)14-9(16)8(11)12/h5,8H,2-4H2,1H3,(H,13,14,16)
InChIKeyBMBVWYXFMBYOMC-UHFFFAOYSA-N
XLogP1.84
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.28
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(2,2-difluoroacetyl)amino]-1,3-thiazol-4-yl]butanoate?
The IUPAC name of methyl 4-[2-[(2,2-difluoroacetyl)amino]-1,3-thiazol-4-yl]butanoate (CID 103514354) is methyl 4-[2-[(2,2-difluoroacetyl)amino]-1,3-thiazol-4-yl]butanoate.
What is the SMILES notation for methyl 4-[2-[(2,2-difluoroacetyl)amino]-1,3-thiazol-4-yl]butanoate?
The canonical SMILES for methyl 4-[2-[(2,2-difluoroacetyl)amino]-1,3-thiazol-4-yl]butanoate is COC(=O)CCCc1csc(NC(=O)C(F)F)n1.
What is the InChIKey of methyl 4-[2-[(2,2-difluoroacetyl)amino]-1,3-thiazol-4-yl]butanoate?
The InChIKey is BMBVWYXFMBYOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F2N2O3S/c1-17-7(15)4-2-3-6-5-18-10(13-6)14-9(16)8(11)12/h5,8H,2-4H2,1H3,(H,13,14,16).
What are the key properties of methyl 4-[2-[(2,2-difluoroacetyl)amino]-1,3-thiazol-4-yl]butanoate?
methyl 4-[2-[(2,2-difluoroacetyl)amino]-1,3-thiazol-4-yl]butanoate has a molecular weight of 278.28 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(2,2-difluoroacetyl)amino]-1,3-thiazol-4-yl]butanoate is sourced from PubChem (CID 103514354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).