(E)-2-[bis(ethylsulfanyl)methylidene]-5-(4-chlorophenyl)-3-oxopent-4-enamide

C16H18ClNO2S2 — CID 11610085

IUPAC(E)-2-[bis(ethylsulfanyl)methylidene]-5-(4-chlorophenyl)-3-oxopent-4-enamide
SMILESCCSC(SCC)=C(C(N)=O)C(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C16H18ClNO2S2/c1-3-21-16(22-4-2)14(15(18)20)13(19)10-7-11-5-8-12(17)9-6-11/h5-10H,3-4H2,1-2H3,(H2,18,20)/b10-7+
InChIKeyMKGNSDDXECOHBD-JXMROGBWSA-N
MW355.91 g/mol
LogP4.13
Rot. Bonds8

About (E)-2-[bis(ethylsulfanyl)methylidene]-5-(4-chlorophenyl)-3-oxopent-4-enamide

(E)-2-[bis(ethylsulfanyl)methylidene]-5-(4-chlorophenyl)-3-oxopent-4-enamide (PubChem CID 11610085) has the molecular formula C16H18ClNO2S2 and a molecular weight of 355.91 g/mol. Its IUPAC name is (E)-2-[bis(ethylsulfanyl)methylidene]-5-(4-chlorophenyl)-3-oxopent-4-enamide.

Molecular Properties

Compound Name(E)-2-[bis(ethylsulfanyl)methylidene]-5-(4-chlorophenyl)-3-oxopent-4-enamide
PubChem CID11610085
Molecular FormulaC16H18ClNO2S2
Molecular Weight355.91 g/mol
Exact Mass355.05
IUPAC Name(E)-2-[bis(ethylsulfanyl)methylidene]-5-(4-chlorophenyl)-3-oxopent-4-enamide
SMILESCCSC(SCC)=C(C(N)=O)C(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C16H18ClNO2S2/c1-3-21-16(22-4-2)14(15(18)20)13(19)10-7-11-5-8-12(17)9-6-11/h5-10H,3-4H2,1-2H3,(H2,18,20)/b10-7+
InChIKeyMKGNSDDXECOHBD-JXMROGBWSA-N
XLogP4.13
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.91
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-[bis(ethylsulfanyl)methylidene]-5-(4-chlorophenyl)-3-oxopent-4-enamide?
The IUPAC name of (E)-2-[bis(ethylsulfanyl)methylidene]-5-(4-chlorophenyl)-3-oxopent-4-enamide (CID 11610085) is (E)-2-[bis(ethylsulfanyl)methylidene]-5-(4-chlorophenyl)-3-oxopent-4-enamide.
What is the SMILES notation for (E)-2-[bis(ethylsulfanyl)methylidene]-5-(4-chlorophenyl)-3-oxopent-4-enamide?
The canonical SMILES for (E)-2-[bis(ethylsulfanyl)methylidene]-5-(4-chlorophenyl)-3-oxopent-4-enamide is CCSC(SCC)=C(C(N)=O)C(=O)/C=C/c1ccc(Cl)cc1.
What is the InChIKey of (E)-2-[bis(ethylsulfanyl)methylidene]-5-(4-chlorophenyl)-3-oxopent-4-enamide?
The InChIKey is MKGNSDDXECOHBD-JXMROGBWSA-N. The full InChI is InChI=1S/C16H18ClNO2S2/c1-3-21-16(22-4-2)14(15(18)20)13(19)10-7-11-5-8-12(17)9-6-11/h5-10H,3-4H2,1-2H3,(H2,18,20)/b10-7+.
What are the key properties of (E)-2-[bis(ethylsulfanyl)methylidene]-5-(4-chlorophenyl)-3-oxopent-4-enamide?
(E)-2-[bis(ethylsulfanyl)methylidene]-5-(4-chlorophenyl)-3-oxopent-4-enamide has a molecular weight of 355.91 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[bis(ethylsulfanyl)methylidene]-5-(4-chlorophenyl)-3-oxopent-4-enamide is sourced from PubChem (CID 11610085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).