1-(4-fluorophenyl)-2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]butane-1,3-dione

C21H14FN3O4S — CID 3656961

IUPAC1-(4-fluorophenyl)-2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]butane-1,3-dione
SMILESCC(=O)C(=Cc1ccc(Sc2ncccn2)c([N+](=O)[O-])c1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C21H14FN3O4S/c1-13(26)17(20(27)15-4-6-16(22)7-5-15)11-14-3-8-19(18(12-14)25(28)29)30-21-23-9-2-10-24-21/h2-12H,1H3
InChIKeyIHIPEPSYJRIKJM-UHFFFAOYSA-N
MW423.43 g/mol
LogP4.53
Rot. Bonds7

About 1-(4-fluorophenyl)-2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]butane-1,3-dione

1-(4-fluorophenyl)-2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]butane-1,3-dione (PubChem CID 3656961) has the molecular formula C21H14FN3O4S and a molecular weight of 423.43 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]butane-1,3-dione.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]butane-1,3-dione
PubChem CID3656961
Molecular FormulaC21H14FN3O4S
Molecular Weight423.43 g/mol
Exact Mass423.07
IUPAC Name1-(4-fluorophenyl)-2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]butane-1,3-dione
SMILESCC(=O)C(=Cc1ccc(Sc2ncccn2)c([N+](=O)[O-])c1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C21H14FN3O4S/c1-13(26)17(20(27)15-4-6-16(22)7-5-15)11-14-3-8-19(18(12-14)25(28)29)30-21-23-9-2-10-24-21/h2-12H,1H3
InChIKeyIHIPEPSYJRIKJM-UHFFFAOYSA-N
XLogP4.53
TPSA103.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.43
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', '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 1-(4-fluorophenyl)-2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]butane-1,3-dione?
The IUPAC name of 1-(4-fluorophenyl)-2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]butane-1,3-dione (CID 3656961) is 1-(4-fluorophenyl)-2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]butane-1,3-dione.
What is the SMILES notation for 1-(4-fluorophenyl)-2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]butane-1,3-dione?
The canonical SMILES for 1-(4-fluorophenyl)-2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]butane-1,3-dione is CC(=O)C(=Cc1ccc(Sc2ncccn2)c([N+](=O)[O-])c1)C(=O)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]butane-1,3-dione?
The InChIKey is IHIPEPSYJRIKJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14FN3O4S/c1-13(26)17(20(27)15-4-6-16(22)7-5-15)11-14-3-8-19(18(12-14)25(28)29)30-21-23-9-2-10-24-21/h2-12H,1H3.
What are the key properties of 1-(4-fluorophenyl)-2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]butane-1,3-dione?
1-(4-fluorophenyl)-2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]butane-1,3-dione has a molecular weight of 423.43 g/mol, XLogP of 4.53, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]butane-1,3-dione is sourced from PubChem (CID 3656961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).