(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[[3-(difluoromethoxy)benzoyl]amino]acetate

C17H13F2N3O5S — CID 42970411

IUPAC(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[[3-(difluoromethoxy)benzoyl]amino]acetate
SMILESO=C(CNC(=O)c1cccc(OC(F)F)c1)OCc1cc(=O)n2ccsc2n1
InChIInChI=1S/C17H13F2N3O5S/c18-16(19)27-12-3-1-2-10(6-12)15(25)20-8-14(24)26-9-11-7-13(23)22-4-5-28-17(22)21-11/h1-7,16H,8-9H2,(H,20,25)
InChIKeyIKADHDMFAXGEHF-UHFFFAOYSA-N
MW409.37 g/mol
LogP1.83
Rot. Bonds7

About (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[[3-(difluoromethoxy)benzoyl]amino]acetate

(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[[3-(difluoromethoxy)benzoyl]amino]acetate (PubChem CID 42970411) has the molecular formula C17H13F2N3O5S and a molecular weight of 409.37 g/mol. Its IUPAC name is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[[3-(difluoromethoxy)benzoyl]amino]acetate.

Molecular Properties

Compound Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[[3-(difluoromethoxy)benzoyl]amino]acetate
PubChem CID42970411
Molecular FormulaC17H13F2N3O5S
Molecular Weight409.37 g/mol
Exact Mass409.05
IUPAC Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[[3-(difluoromethoxy)benzoyl]amino]acetate
SMILESO=C(CNC(=O)c1cccc(OC(F)F)c1)OCc1cc(=O)n2ccsc2n1
InChIInChI=1S/C17H13F2N3O5S/c18-16(19)27-12-3-1-2-10(6-12)15(25)20-8-14(24)26-9-11-7-13(23)22-4-5-28-17(22)21-11/h1-7,16H,8-9H2,(H,20,25)
InChIKeyIKADHDMFAXGEHF-UHFFFAOYSA-N
XLogP1.83
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.37
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
CID 46791538
[3-(trifluoromethyl)phenyl]methyl 2-[[3-(difluoromethoxy)benzoyl]amino]acetate
CID 42970121
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[(2-phenylacetyl)amino]propanoate
CID 46696161
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(thiophene-2-carbonylamino)propanoate
CID 46812596
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-bromobenzoate
CID 2653790
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-iodobenzoate
CID 3585239
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(cyclohexanecarbonylamino)acetate
CID 3943546
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(4-fluorophenoxy)acetate
CID 7791374
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-[[3-(difluoromethoxy)benzoyl]amino]acetate
CID 18268596
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(3-chlorobenzoyl)amino]benzoate
CID 46343424
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(3-methylbenzoyl)amino]benzoate
CID 46343411
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(3-chlorophenyl)sulfonylamino]acetate
CID 18774958

Frequently Asked Questions

What is the IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[[3-(difluoromethoxy)benzoyl]amino]acetate?
The IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[[3-(difluoromethoxy)benzoyl]amino]acetate (CID 42970411) is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[[3-(difluoromethoxy)benzoyl]amino]acetate.
What is the SMILES notation for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[[3-(difluoromethoxy)benzoyl]amino]acetate?
The canonical SMILES for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[[3-(difluoromethoxy)benzoyl]amino]acetate is O=C(CNC(=O)c1cccc(OC(F)F)c1)OCc1cc(=O)n2ccsc2n1.
What is the InChIKey of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[[3-(difluoromethoxy)benzoyl]amino]acetate?
The InChIKey is IKADHDMFAXGEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2N3O5S/c18-16(19)27-12-3-1-2-10(6-12)15(25)20-8-14(24)26-9-11-7-13(23)22-4-5-28-17(22)21-11/h1-7,16H,8-9H2,(H,20,25).
What are the key properties of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[[3-(difluoromethoxy)benzoyl]amino]acetate?
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[[3-(difluoromethoxy)benzoyl]amino]acetate has a molecular weight of 409.37 g/mol, XLogP of 1.83, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[[3-(difluoromethoxy)benzoyl]amino]acetate is sourced from PubChem (CID 42970411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).