methyl 7-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-2,2-difluoro-[1,3]dioxolo[4,5-f]benzimidazole-6-carboximidothioate

C15H12F2N4O5S2 — CID 54166442

IUPACmethyl 7-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-2,2-difluoro-[1,3]dioxolo[4,5-f]benzimidazole-6-carboximidothioate
SMILES[H]/N=C(\SC)c1nc2cc3c(cc2n1S(=O)(=O)c1c(C)noc1C)OC(F)(F)O3
InChIInChI=1S/C15H12F2N4O5S2/c1-6-12(7(2)26-20-6)28(22,23)21-9-5-11-10(24-15(16,17)25-11)4-8(9)19-14(21)13(18)27-3/h4-5,18H,1-3H3/b18-13-
InChIKeyORZAKMOKGCRGOA-AQTBWJFISA-N
MW430.41 g/mol
LogP2.89
Rot. Bonds3

About methyl 7-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-2,2-difluoro-[1,3]dioxolo[4,5-f]benzimidazole-6-carboximidothioate

methyl 7-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-2,2-difluoro-[1,3]dioxolo[4,5-f]benzimidazole-6-carboximidothioate (PubChem CID 54166442) has the molecular formula C15H12F2N4O5S2 and a molecular weight of 430.41 g/mol. Its IUPAC name is methyl 7-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-2,2-difluoro-[1,3]dioxolo[4,5-f]benzimidazole-6-carboximidothioate.

Molecular Properties

Compound Namemethyl 7-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-2,2-difluoro-[1,3]dioxolo[4,5-f]benzimidazole-6-carboximidothioate
PubChem CID54166442
Molecular FormulaC15H12F2N4O5S2
Molecular Weight430.41 g/mol
Exact Mass430.02
IUPAC Namemethyl 7-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-2,2-difluoro-[1,3]dioxolo[4,5-f]benzimidazole-6-carboximidothioate
SMILES[H]/N=C(\SC)c1nc2cc3c(cc2n1S(=O)(=O)c1c(C)noc1C)OC(F)(F)O3
InChIInChI=1S/C15H12F2N4O5S2/c1-6-12(7(2)26-20-6)28(22,23)21-9-5-11-10(24-15(16,17)25-11)4-8(9)19-14(21)13(18)27-3/h4-5,18H,1-3H3/b18-13-
InChIKeyORZAKMOKGCRGOA-AQTBWJFISA-N
XLogP2.89
TPSA120.30 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.41
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-2,2-difluoro-[1,3]dioxolo[4,5-f]benzimidazole-6-carboximidothioate?
The IUPAC name of methyl 7-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-2,2-difluoro-[1,3]dioxolo[4,5-f]benzimidazole-6-carboximidothioate (CID 54166442) is methyl 7-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-2,2-difluoro-[1,3]dioxolo[4,5-f]benzimidazole-6-carboximidothioate.
What is the SMILES notation for methyl 7-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-2,2-difluoro-[1,3]dioxolo[4,5-f]benzimidazole-6-carboximidothioate?
The canonical SMILES for methyl 7-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-2,2-difluoro-[1,3]dioxolo[4,5-f]benzimidazole-6-carboximidothioate is [H]/N=C(\SC)c1nc2cc3c(cc2n1S(=O)(=O)c1c(C)noc1C)OC(F)(F)O3.
What is the InChIKey of methyl 7-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-2,2-difluoro-[1,3]dioxolo[4,5-f]benzimidazole-6-carboximidothioate?
The InChIKey is ORZAKMOKGCRGOA-AQTBWJFISA-N. The full InChI is InChI=1S/C15H12F2N4O5S2/c1-6-12(7(2)26-20-6)28(22,23)21-9-5-11-10(24-15(16,17)25-11)4-8(9)19-14(21)13(18)27-3/h4-5,18H,1-3H3/b18-13-.
What are the key properties of methyl 7-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-2,2-difluoro-[1,3]dioxolo[4,5-f]benzimidazole-6-carboximidothioate?
methyl 7-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-2,2-difluoro-[1,3]dioxolo[4,5-f]benzimidazole-6-carboximidothioate has a molecular weight of 430.41 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-2,2-difluoro-[1,3]dioxolo[4,5-f]benzimidazole-6-carboximidothioate is sourced from PubChem (CID 54166442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).