N-(diaminomethylidene)-8-fluoro-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide

C15H12FN3O4S — CID 11573839

IUPACN-(diaminomethylidene)-8-fluoro-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide
SMILESNC(N)=NC(=O)c1ccc2c(c1)S(=O)(=O)Cc1cc(F)ccc1O2
InChIInChI=1S/C15H12FN3O4S/c16-10-2-4-11-9(5-10)7-24(21,22)13-6-8(1-3-12(13)23-11)14(20)19-15(17)18/h1-6H,7H2,(H4,17,18,19,20)
InChIKeyBRJWLKFAEDCEII-UHFFFAOYSA-N
MW349.34 g/mol
LogP1.32
Rot. Bonds1

About N-(diaminomethylidene)-8-fluoro-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide

N-(diaminomethylidene)-8-fluoro-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide (PubChem CID 11573839) has the molecular formula C15H12FN3O4S and a molecular weight of 349.34 g/mol. Its IUPAC name is N-(diaminomethylidene)-8-fluoro-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-8-fluoro-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide
PubChem CID11573839
Molecular FormulaC15H12FN3O4S
Molecular Weight349.34 g/mol
Exact Mass349.05
IUPAC NameN-(diaminomethylidene)-8-fluoro-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide
SMILESNC(N)=NC(=O)c1ccc2c(c1)S(=O)(=O)Cc1cc(F)ccc1O2
InChIInChI=1S/C15H12FN3O4S/c16-10-2-4-11-9(5-10)7-24(21,22)13-6-8(1-3-12(13)23-11)14(20)19-15(17)18/h1-6H,7H2,(H4,17,18,19,20)
InChIKeyBRJWLKFAEDCEII-UHFFFAOYSA-N
XLogP1.32
TPSA124.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 N-(diaminomethylidene)-8-fluoro-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide?
The IUPAC name of N-(diaminomethylidene)-8-fluoro-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide (CID 11573839) is N-(diaminomethylidene)-8-fluoro-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide.
What is the SMILES notation for N-(diaminomethylidene)-8-fluoro-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide?
The canonical SMILES for N-(diaminomethylidene)-8-fluoro-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide is NC(N)=NC(=O)c1ccc2c(c1)S(=O)(=O)Cc1cc(F)ccc1O2.
What is the InChIKey of N-(diaminomethylidene)-8-fluoro-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide?
The InChIKey is BRJWLKFAEDCEII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3O4S/c16-10-2-4-11-9(5-10)7-24(21,22)13-6-8(1-3-12(13)23-11)14(20)19-15(17)18/h1-6H,7H2,(H4,17,18,19,20).
What are the key properties of N-(diaminomethylidene)-8-fluoro-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide?
N-(diaminomethylidene)-8-fluoro-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide has a molecular weight of 349.34 g/mol, XLogP of 1.32, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-8-fluoro-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide is sourced from PubChem (CID 11573839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).