(E)-2-(1,3-dithiolan-2-ylidene)-3-oxo-N,5-diphenylpent-4-enamide

C20H17NO2S2 — CID 11973820

IUPAC(E)-2-(1,3-dithiolan-2-ylidene)-3-oxo-N,5-diphenylpent-4-enamide
SMILESO=C(/C=C/c1ccccc1)C(C(=O)Nc1ccccc1)=C1SCCS1
InChIInChI=1S/C20H17NO2S2/c22-17(12-11-15-7-3-1-4-8-15)18(20-24-13-14-25-20)19(23)21-16-9-5-2-6-10-16/h1-12H,13-14H2,(H,21,23)/b12-11+
InChIKeyITVKMFNNFZPFLS-VAWYXSNFSA-N
MW367.50 g/mol
LogP4.60
Rot. Bonds5

About (E)-2-(1,3-dithiolan-2-ylidene)-3-oxo-N,5-diphenylpent-4-enamide

(E)-2-(1,3-dithiolan-2-ylidene)-3-oxo-N,5-diphenylpent-4-enamide (PubChem CID 11973820) has the molecular formula C20H17NO2S2 and a molecular weight of 367.50 g/mol. Its IUPAC name is (E)-2-(1,3-dithiolan-2-ylidene)-3-oxo-N,5-diphenylpent-4-enamide.

Molecular Properties

Compound Name(E)-2-(1,3-dithiolan-2-ylidene)-3-oxo-N,5-diphenylpent-4-enamide
PubChem CID11973820
Molecular FormulaC20H17NO2S2
Molecular Weight367.50 g/mol
Exact Mass367.07
IUPAC Name(E)-2-(1,3-dithiolan-2-ylidene)-3-oxo-N,5-diphenylpent-4-enamide
SMILESO=C(/C=C/c1ccccc1)C(C(=O)Nc1ccccc1)=C1SCCS1
InChIInChI=1S/C20H17NO2S2/c22-17(12-11-15-7-3-1-4-8-15)18(20-24-13-14-25-20)19(23)21-16-9-5-2-6-10-16/h1-12H,13-14H2,(H,21,23)/b12-11+
InChIKeyITVKMFNNFZPFLS-VAWYXSNFSA-N
XLogP4.60
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 54.60
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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Related Compounds

(E)-2-(1,3-dithiolan-2-ylidene)-3-oxo-5-phenylpent-4-enenitrile
CID 102424246
(Z)-5-(4-chlorophenyl)-2-(1,3-dithiolan-2-ylidene)-3-oxopent-4-enoic acid
CID 2459259
(1E,3E,8E,10E)-6-(1,3-dithiepan-2-ylidene)-1,11-diphenylundeca-1,3,8,10-tetraene-5,7-dione
CID 6268148
(E)-N,3-diphenylprop-2-enamide;ethane
CID 123527291
(E)-2-(1,3-dithiolan-2-ylidene)-5-(4-methoxyphenyl)-1-phenylpent-4-ene-1,3-dione
CID 1269921
(5E,7E)-3-(1,3-dithian-2-ylidene)-8-phenylocta-5,7-diene-2,4-dione
CID 11983786
(2E,5E)-4-oxo-N,6-diphenylhexa-2,5-dienamide
CID 59467578
(E)-5-(2-chlorophenyl)-2-(1,3-dithiolan-2-ylidene)-3-oxopent-4-enoic acid
CID 15112298
potassium 2-oxo-4-phenylbut-3-enoate
CID 67784014
(E)-2-oxo-4-phenylbut-3-enoate
CID 6994167
N-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]thiophene-2-carboxamide
CID 5411250
(E,2E)-2-[(4S)-4-methyl-1,3-dithiolan-2-ylidene]-3-oxo-5-phenylpent-4-enoic acid
CID 7476766

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1,3-dithiolan-2-ylidene)-3-oxo-N,5-diphenylpent-4-enamide?
The IUPAC name of (E)-2-(1,3-dithiolan-2-ylidene)-3-oxo-N,5-diphenylpent-4-enamide (CID 11973820) is (E)-2-(1,3-dithiolan-2-ylidene)-3-oxo-N,5-diphenylpent-4-enamide.
What is the SMILES notation for (E)-2-(1,3-dithiolan-2-ylidene)-3-oxo-N,5-diphenylpent-4-enamide?
The canonical SMILES for (E)-2-(1,3-dithiolan-2-ylidene)-3-oxo-N,5-diphenylpent-4-enamide is O=C(/C=C/c1ccccc1)C(C(=O)Nc1ccccc1)=C1SCCS1.
What is the InChIKey of (E)-2-(1,3-dithiolan-2-ylidene)-3-oxo-N,5-diphenylpent-4-enamide?
The InChIKey is ITVKMFNNFZPFLS-VAWYXSNFSA-N. The full InChI is InChI=1S/C20H17NO2S2/c22-17(12-11-15-7-3-1-4-8-15)18(20-24-13-14-25-20)19(23)21-16-9-5-2-6-10-16/h1-12H,13-14H2,(H,21,23)/b12-11+.
What are the key properties of (E)-2-(1,3-dithiolan-2-ylidene)-3-oxo-N,5-diphenylpent-4-enamide?
(E)-2-(1,3-dithiolan-2-ylidene)-3-oxo-N,5-diphenylpent-4-enamide has a molecular weight of 367.50 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1,3-dithiolan-2-ylidene)-3-oxo-N,5-diphenylpent-4-enamide is sourced from PubChem (CID 11973820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).