(3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]-1,1-dioxothian-4-one

C19H14N2O7S — CID 6477008

IUPAC(3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]-1,1-dioxothian-4-one
SMILESO=C1/C(=C\c2ccc([N+](=O)[O-])cc2)CS(=O)(=O)C/C1=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H14N2O7S/c22-19-15(9-13-1-5-17(6-2-13)20(23)24)11-29(27,28)12-16(19)10-14-3-7-18(8-4-14)21(25)26/h1-10H,11-12H2/b15-9-,16-10-
InChIKeySSAMIOWVUGBIJK-VULZFCBJSA-N
MW414.40 g/mol
LogP2.97
Rot. Bonds4

About (3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]-1,1-dioxothian-4-one

(3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]-1,1-dioxothian-4-one (PubChem CID 6477008) has the molecular formula C19H14N2O7S and a molecular weight of 414.40 g/mol. Its IUPAC name is (3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]-1,1-dioxothian-4-one.

Molecular Properties

Compound Name(3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]-1,1-dioxothian-4-one
PubChem CID6477008
Molecular FormulaC19H14N2O7S
Molecular Weight414.40 g/mol
Exact Mass414.05
IUPAC Name(3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]-1,1-dioxothian-4-one
SMILESO=C1/C(=C\c2ccc([N+](=O)[O-])cc2)CS(=O)(=O)C/C1=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H14N2O7S/c22-19-15(9-13-1-5-17(6-2-13)20(23)24)11-29(27,28)12-16(19)10-14-3-7-18(8-4-14)21(25)26/h1-10H,11-12H2/b15-9-,16-10-
InChIKeySSAMIOWVUGBIJK-VULZFCBJSA-N
XLogP2.97
TPSA137.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.40
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'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 (3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]-1,1-dioxothian-4-one?
The IUPAC name of (3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]-1,1-dioxothian-4-one (CID 6477008) is (3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]-1,1-dioxothian-4-one.
What is the SMILES notation for (3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]-1,1-dioxothian-4-one?
The canonical SMILES for (3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]-1,1-dioxothian-4-one is O=C1/C(=C\c2ccc([N+](=O)[O-])cc2)CS(=O)(=O)C/C1=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]-1,1-dioxothian-4-one?
The InChIKey is SSAMIOWVUGBIJK-VULZFCBJSA-N. The full InChI is InChI=1S/C19H14N2O7S/c22-19-15(9-13-1-5-17(6-2-13)20(23)24)11-29(27,28)12-16(19)10-14-3-7-18(8-4-14)21(25)26/h1-10H,11-12H2/b15-9-,16-10-.
What are the key properties of (3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]-1,1-dioxothian-4-one?
(3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]-1,1-dioxothian-4-one has a molecular weight of 414.40 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]-1,1-dioxothian-4-one is sourced from PubChem (CID 6477008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).