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

C19H14N2O7S — CID 118732462

IUPAC(3Z,5Z)-3,5-bis[(3-nitrophenyl)methylidene]-1,1-dioxothian-4-one
SMILESO=C1/C(=C/c2cccc([N+](=O)[O-])c2)CS(=O)(=O)C/C1=C\c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H14N2O7S/c22-19-15(7-13-3-1-5-17(9-13)20(23)24)11-29(27,28)12-16(19)8-14-4-2-6-18(10-14)21(25)26/h1-10H,11-12H2/b15-7+,16-8+
InChIKeyOEBPTKPFIJYBCZ-BGPOSVGRSA-N
MW414.40 g/mol
LogP2.97
Rot. Bonds4

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

(3Z,5Z)-3,5-bis[(3-nitrophenyl)methylidene]-1,1-dioxothian-4-one (PubChem CID 118732462) has the molecular formula C19H14N2O7S and a molecular weight of 414.40 g/mol. Its IUPAC name is (3Z,5Z)-3,5-bis[(3-nitrophenyl)methylidene]-1,1-dioxothian-4-one.

Molecular Properties

Compound Name(3Z,5Z)-3,5-bis[(3-nitrophenyl)methylidene]-1,1-dioxothian-4-one
PubChem CID118732462
Molecular FormulaC19H14N2O7S
Molecular Weight414.40 g/mol
Exact Mass414.05
IUPAC Name(3Z,5Z)-3,5-bis[(3-nitrophenyl)methylidene]-1,1-dioxothian-4-one
SMILESO=C1/C(=C/c2cccc([N+](=O)[O-])c2)CS(=O)(=O)C/C1=C\c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H14N2O7S/c22-19-15(7-13-3-1-5-17(9-13)20(23)24)11-29(27,28)12-16(19)8-14-4-2-6-18(10-14)21(25)26/h1-10H,11-12H2/b15-7+,16-8+
InChIKeyOEBPTKPFIJYBCZ-BGPOSVGRSA-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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Related Compounds

(2E,6E)-2-[(3-chlorophenyl)methylidene]-6-[(3-nitrophenyl)methylidene]cyclohexan-1-one
CID 57395209
(2Z)-2-[(3-nitrophenyl)methylidene]cyclohexan-1-one
CID 19958941
2-[(4-methoxyphenyl)methylidene]-5-[(3-nitrophenyl)methylidene]cyclopentan-1-one
CID 71899687
2,3-bis[(3-nitrophenyl)methylidene]cyclohexan-1-one
CID 164714424
2-[(1-methylpyrazol-4-yl)methylidene]-5-[(3-nitrophenyl)methylidene]cyclopentan-1-one
CID 91942213
(3Z)-3-[(3-nitrophenyl)methylidene]thian-4-one
CID 125477344
2-[(3-nitrophenyl)methylidene]cycloheptane-1,3-dione
CID 21436724
1-nitro-3-[2-(3-nitrophenyl)ethenyl]benzene
CID 622998
(2E)-2-[(3-nitrophenyl)methylidene]-4,9-dihydro-3H-carbazol-1-one
CID 6517331
(2E)-6-methoxy-2-[(3-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 2054595
CID 175409039
CID 175409039
ethyl 3-[(3Z,5E)-3,5-bis[(3-nitrophenyl)methylidene]-4-oxopiperidin-1-yl]propanoate
CID 51134280

Frequently Asked Questions

What is the IUPAC name of (3Z,5Z)-3,5-bis[(3-nitrophenyl)methylidene]-1,1-dioxothian-4-one?
The IUPAC name of (3Z,5Z)-3,5-bis[(3-nitrophenyl)methylidene]-1,1-dioxothian-4-one (CID 118732462) is (3Z,5Z)-3,5-bis[(3-nitrophenyl)methylidene]-1,1-dioxothian-4-one.
What is the SMILES notation for (3Z,5Z)-3,5-bis[(3-nitrophenyl)methylidene]-1,1-dioxothian-4-one?
The canonical SMILES for (3Z,5Z)-3,5-bis[(3-nitrophenyl)methylidene]-1,1-dioxothian-4-one is O=C1/C(=C/c2cccc([N+](=O)[O-])c2)CS(=O)(=O)C/C1=C\c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (3Z,5Z)-3,5-bis[(3-nitrophenyl)methylidene]-1,1-dioxothian-4-one?
The InChIKey is OEBPTKPFIJYBCZ-BGPOSVGRSA-N. The full InChI is InChI=1S/C19H14N2O7S/c22-19-15(7-13-3-1-5-17(9-13)20(23)24)11-29(27,28)12-16(19)8-14-4-2-6-18(10-14)21(25)26/h1-10H,11-12H2/b15-7+,16-8+.
What are the key properties of (3Z,5Z)-3,5-bis[(3-nitrophenyl)methylidene]-1,1-dioxothian-4-one?
(3Z,5Z)-3,5-bis[(3-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 (3Z,5Z)-3,5-bis[(3-nitrophenyl)methylidene]-1,1-dioxothian-4-one is sourced from PubChem (CID 118732462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).