(E)-2-[bis(benzylsulfanyl)methylidene]-5-(4-nitrophenyl)-3-oxopent-4-enoic acid

C26H21NO5S2 — CID 135003042

IUPAC(E)-2-[bis(benzylsulfanyl)methylidene]-5-(4-nitrophenyl)-3-oxopent-4-enoic acid
SMILESO=C(O)C(C(=O)/C=C/c1ccc([N+](=O)[O-])cc1)=C(SCc1ccccc1)SCc1ccccc1
InChIInChI=1S/C26H21NO5S2/c28-23(16-13-19-11-14-22(15-12-19)27(31)32)24(25(29)30)26(33-17-20-7-3-1-4-8-20)34-18-21-9-5-2-6-10-21/h1-16H,17-18H2,(H,29,30)/b16-13+
InChIKeyVMFFJLCYLDVUAA-DTQAZKPQSA-N
MW491.59 g/mol
LogP6.34
Rot. Bonds11

About (E)-2-[bis(benzylsulfanyl)methylidene]-5-(4-nitrophenyl)-3-oxopent-4-enoic acid

(E)-2-[bis(benzylsulfanyl)methylidene]-5-(4-nitrophenyl)-3-oxopent-4-enoic acid (PubChem CID 135003042) has the molecular formula C26H21NO5S2 and a molecular weight of 491.59 g/mol. Its IUPAC name is (E)-2-[bis(benzylsulfanyl)methylidene]-5-(4-nitrophenyl)-3-oxopent-4-enoic acid.

Molecular Properties

Compound Name(E)-2-[bis(benzylsulfanyl)methylidene]-5-(4-nitrophenyl)-3-oxopent-4-enoic acid
PubChem CID135003042
Molecular FormulaC26H21NO5S2
Molecular Weight491.59 g/mol
Exact Mass491.09
IUPAC Name(E)-2-[bis(benzylsulfanyl)methylidene]-5-(4-nitrophenyl)-3-oxopent-4-enoic acid
SMILESO=C(O)C(C(=O)/C=C/c1ccc([N+](=O)[O-])cc1)=C(SCc1ccccc1)SCc1ccccc1
InChIInChI=1S/C26H21NO5S2/c28-23(16-13-19-11-14-22(15-12-19)27(31)32)24(25(29)30)26(33-17-20-7-3-1-4-8-20)34-18-21-9-5-2-6-10-21/h1-16H,17-18H2,(H,29,30)/b16-13+
InChIKeyVMFFJLCYLDVUAA-DTQAZKPQSA-N
XLogP6.34
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.59
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

4-(4-nitrophenyl)-2-oxobut-3-enoic acid
CID 71363247
(E)-1-(4-nitrophenyl)-5-phenylpent-1-en-4-yn-3-one
CID 14007342
(E)-1-(4-nitrophenyl)-6-phenylhex-1-en-3-one
CID 11426428
3-(4-nitrophenyl)-N-(2-phenylsulfanylethyl)prop-2-enamide
CID 2873741
(E)-N-benzyl-N-[[4-(dimethylamino)phenyl]methyl]-3-(4-nitrophenyl)prop-2-enamide
CID 42706267
phenyl (E)-3-(4-nitrophenyl)prop-2-enoate
CID 8765455
1-(benzylamino)-4-(4-nitrophenyl)-1-phenylbut-3-en-2-one
CID 159885753
2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 102534941
(E)-3-(4-nitrophenyl)prop-2-enoyl cyanide
CID 20510489
(E)-N-(2-hydroxy-3-phenylpropyl)-3-(4-nitrophenyl)prop-2-enamide
CID 90534392
(E)-3-(4-nitrophenyl)-N-[(2S)-4-phenylbutan-2-yl]prop-2-enamide
CID 51417547
(Z)-2-[(E)-2-(4-nitrophenyl)ethenyl]but-2-enedioic acid
CID 163361789

Frequently Asked Questions

What is the IUPAC name of (E)-2-[bis(benzylsulfanyl)methylidene]-5-(4-nitrophenyl)-3-oxopent-4-enoic acid?
The IUPAC name of (E)-2-[bis(benzylsulfanyl)methylidene]-5-(4-nitrophenyl)-3-oxopent-4-enoic acid (CID 135003042) is (E)-2-[bis(benzylsulfanyl)methylidene]-5-(4-nitrophenyl)-3-oxopent-4-enoic acid.
What is the SMILES notation for (E)-2-[bis(benzylsulfanyl)methylidene]-5-(4-nitrophenyl)-3-oxopent-4-enoic acid?
The canonical SMILES for (E)-2-[bis(benzylsulfanyl)methylidene]-5-(4-nitrophenyl)-3-oxopent-4-enoic acid is O=C(O)C(C(=O)/C=C/c1ccc([N+](=O)[O-])cc1)=C(SCc1ccccc1)SCc1ccccc1.
What is the InChIKey of (E)-2-[bis(benzylsulfanyl)methylidene]-5-(4-nitrophenyl)-3-oxopent-4-enoic acid?
The InChIKey is VMFFJLCYLDVUAA-DTQAZKPQSA-N. The full InChI is InChI=1S/C26H21NO5S2/c28-23(16-13-19-11-14-22(15-12-19)27(31)32)24(25(29)30)26(33-17-20-7-3-1-4-8-20)34-18-21-9-5-2-6-10-21/h1-16H,17-18H2,(H,29,30)/b16-13+.
What are the key properties of (E)-2-[bis(benzylsulfanyl)methylidene]-5-(4-nitrophenyl)-3-oxopent-4-enoic acid?
(E)-2-[bis(benzylsulfanyl)methylidene]-5-(4-nitrophenyl)-3-oxopent-4-enoic acid has a molecular weight of 491.59 g/mol, XLogP of 6.34, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[bis(benzylsulfanyl)methylidene]-5-(4-nitrophenyl)-3-oxopent-4-enoic acid is sourced from PubChem (CID 135003042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).