tert-butyl 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-imino-5-methyl-1,3-thiazol-3-ium-3-carboxylate

C16H17F2N2O4S+ — CID 22114900

IUPACtert-butyl 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-imino-5-methyl-1,3-thiazol-3-ium-3-carboxylate
SMILES[H]/N=C1\SC(C)=C[N+]1(C(=O)OC(C)(C)C)c1cccc2c1OC(F)(F)O2
InChIInChI=1S/C16H17F2N2O4S/c1-9-8-20(13(19)25-9,14(21)24-15(2,3)4)10-6-5-7-11-12(10)23-16(17,18)22-11/h5-8,19H,1-4H3/q+1/b19-13-
InChIKeyYWPAXIVZZDIMHU-UYRXBGFRSA-N
MW371.39 g/mol
LogP4.79
Rot. Bonds1

About tert-butyl 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-imino-5-methyl-1,3-thiazol-3-ium-3-carboxylate

tert-butyl 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-imino-5-methyl-1,3-thiazol-3-ium-3-carboxylate (PubChem CID 22114900) has the molecular formula C16H17F2N2O4S+ and a molecular weight of 371.39 g/mol. Its IUPAC name is tert-butyl 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-imino-5-methyl-1,3-thiazol-3-ium-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-imino-5-methyl-1,3-thiazol-3-ium-3-carboxylate
PubChem CID22114900
Molecular FormulaC16H17F2N2O4S+
Molecular Weight371.39 g/mol
Exact Mass371.09
IUPAC Nametert-butyl 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-imino-5-methyl-1,3-thiazol-3-ium-3-carboxylate
SMILES[H]/N=C1\SC(C)=C[N+]1(C(=O)OC(C)(C)C)c1cccc2c1OC(F)(F)O2
InChIInChI=1S/C16H17F2N2O4S/c1-9-8-20(13(19)25-9,14(21)24-15(2,3)4)10-6-5-7-11-12(10)23-16(17,18)22-11/h5-8,19H,1-4H3/q+1/b19-13-
InChIKeyYWPAXIVZZDIMHU-UYRXBGFRSA-N
XLogP4.79
TPSA68.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-imino-5-methyl-1,3-thiazol-3-ium-3-carboxylate?
The IUPAC name of tert-butyl 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-imino-5-methyl-1,3-thiazol-3-ium-3-carboxylate (CID 22114900) is tert-butyl 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-imino-5-methyl-1,3-thiazol-3-ium-3-carboxylate.
What is the SMILES notation for tert-butyl 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-imino-5-methyl-1,3-thiazol-3-ium-3-carboxylate?
The canonical SMILES for tert-butyl 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-imino-5-methyl-1,3-thiazol-3-ium-3-carboxylate is [H]/N=C1\SC(C)=C[N+]1(C(=O)OC(C)(C)C)c1cccc2c1OC(F)(F)O2.
What is the InChIKey of tert-butyl 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-imino-5-methyl-1,3-thiazol-3-ium-3-carboxylate?
The InChIKey is YWPAXIVZZDIMHU-UYRXBGFRSA-N. The full InChI is InChI=1S/C16H17F2N2O4S/c1-9-8-20(13(19)25-9,14(21)24-15(2,3)4)10-6-5-7-11-12(10)23-16(17,18)22-11/h5-8,19H,1-4H3/q+1/b19-13-.
What are the key properties of tert-butyl 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-imino-5-methyl-1,3-thiazol-3-ium-3-carboxylate?
tert-butyl 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-imino-5-methyl-1,3-thiazol-3-ium-3-carboxylate has a molecular weight of 371.39 g/mol, XLogP of 4.79, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-imino-5-methyl-1,3-thiazol-3-ium-3-carboxylate is sourced from PubChem (CID 22114900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).