6-fluoro-3-[[4-(methylamino)-3-nitrophenyl]methylidene]-1,1-dioxothiochromen-4-one

C17H13FN2O5S — CID 3876422

IUPAC6-fluoro-3-[[4-(methylamino)-3-nitrophenyl]methylidene]-1,1-dioxothiochromen-4-one
SMILESCNc1ccc(C=C2CS(=O)(=O)c3ccc(F)cc3C2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C17H13FN2O5S/c1-19-14-4-2-10(7-15(14)20(22)23)6-11-9-26(24,25)16-5-3-12(18)8-13(16)17(11)21/h2-8,19H,9H2,1H3
InChIKeyQBXDMAVXDDHPEB-UHFFFAOYSA-N
MW376.37 g/mol
LogP2.83
Rot. Bonds3

About 6-fluoro-3-[[4-(methylamino)-3-nitrophenyl]methylidene]-1,1-dioxothiochromen-4-one

6-fluoro-3-[[4-(methylamino)-3-nitrophenyl]methylidene]-1,1-dioxothiochromen-4-one (PubChem CID 3876422) has the molecular formula C17H13FN2O5S and a molecular weight of 376.37 g/mol. Its IUPAC name is 6-fluoro-3-[[4-(methylamino)-3-nitrophenyl]methylidene]-1,1-dioxothiochromen-4-one.

Molecular Properties

Compound Name6-fluoro-3-[[4-(methylamino)-3-nitrophenyl]methylidene]-1,1-dioxothiochromen-4-one
PubChem CID3876422
Molecular FormulaC17H13FN2O5S
Molecular Weight376.37 g/mol
Exact Mass376.05
IUPAC Name6-fluoro-3-[[4-(methylamino)-3-nitrophenyl]methylidene]-1,1-dioxothiochromen-4-one
SMILESCNc1ccc(C=C2CS(=O)(=O)c3ccc(F)cc3C2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C17H13FN2O5S/c1-19-14-4-2-10(7-15(14)20(22)23)6-11-9-26(24,25)16-5-3-12(18)8-13(16)17(11)21/h2-8,19H,9H2,1H3
InChIKeyQBXDMAVXDDHPEB-UHFFFAOYSA-N
XLogP2.83
TPSA106.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-[[4-(methylamino)-3-nitrophenyl]methylidene]-1,1-dioxothiochromen-4-one?
The IUPAC name of 6-fluoro-3-[[4-(methylamino)-3-nitrophenyl]methylidene]-1,1-dioxothiochromen-4-one (CID 3876422) is 6-fluoro-3-[[4-(methylamino)-3-nitrophenyl]methylidene]-1,1-dioxothiochromen-4-one.
What is the SMILES notation for 6-fluoro-3-[[4-(methylamino)-3-nitrophenyl]methylidene]-1,1-dioxothiochromen-4-one?
The canonical SMILES for 6-fluoro-3-[[4-(methylamino)-3-nitrophenyl]methylidene]-1,1-dioxothiochromen-4-one is CNc1ccc(C=C2CS(=O)(=O)c3ccc(F)cc3C2=O)cc1[N+](=O)[O-].
What is the InChIKey of 6-fluoro-3-[[4-(methylamino)-3-nitrophenyl]methylidene]-1,1-dioxothiochromen-4-one?
The InChIKey is QBXDMAVXDDHPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2O5S/c1-19-14-4-2-10(7-15(14)20(22)23)6-11-9-26(24,25)16-5-3-12(18)8-13(16)17(11)21/h2-8,19H,9H2,1H3.
What are the key properties of 6-fluoro-3-[[4-(methylamino)-3-nitrophenyl]methylidene]-1,1-dioxothiochromen-4-one?
6-fluoro-3-[[4-(methylamino)-3-nitrophenyl]methylidene]-1,1-dioxothiochromen-4-one has a molecular weight of 376.37 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-[[4-(methylamino)-3-nitrophenyl]methylidene]-1,1-dioxothiochromen-4-one is sourced from PubChem (CID 3876422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).