(E)-2-(1,3-dithiolan-2-ylidene)-5-(2-nitrophenyl)-1-phenylpent-4-ene-1,3-dione

C20H15NO4S2 — CID 1032631

IUPAC(E)-2-(1,3-dithiolan-2-ylidene)-5-(2-nitrophenyl)-1-phenylpent-4-ene-1,3-dione
SMILESO=C(/C=C/c1ccccc1[N+](=O)[O-])C(C(=O)c1ccccc1)=C1SCCS1
InChIInChI=1S/C20H15NO4S2/c22-17(11-10-14-6-4-5-9-16(14)21(24)25)18(20-26-12-13-27-20)19(23)15-7-2-1-3-8-15/h1-11H,12-13H2/b11-10+
InChIKeySDOGYIANWSEDSO-ZHACJKMWSA-N
MW397.48 g/mol
LogP4.75
Rot. Bonds6

About (E)-2-(1,3-dithiolan-2-ylidene)-5-(2-nitrophenyl)-1-phenylpent-4-ene-1,3-dione

(E)-2-(1,3-dithiolan-2-ylidene)-5-(2-nitrophenyl)-1-phenylpent-4-ene-1,3-dione (PubChem CID 1032631) has the molecular formula C20H15NO4S2 and a molecular weight of 397.48 g/mol. Its IUPAC name is (E)-2-(1,3-dithiolan-2-ylidene)-5-(2-nitrophenyl)-1-phenylpent-4-ene-1,3-dione.

Molecular Properties

Compound Name(E)-2-(1,3-dithiolan-2-ylidene)-5-(2-nitrophenyl)-1-phenylpent-4-ene-1,3-dione
PubChem CID1032631
Molecular FormulaC20H15NO4S2
Molecular Weight397.48 g/mol
Exact Mass397.04
IUPAC Name(E)-2-(1,3-dithiolan-2-ylidene)-5-(2-nitrophenyl)-1-phenylpent-4-ene-1,3-dione
SMILESO=C(/C=C/c1ccccc1[N+](=O)[O-])C(C(=O)c1ccccc1)=C1SCCS1
InChIInChI=1S/C20H15NO4S2/c22-17(11-10-14-6-4-5-9-16(14)21(24)25)18(20-26-12-13-27-20)19(23)15-7-2-1-3-8-15/h1-11H,12-13H2/b11-10+
InChIKeySDOGYIANWSEDSO-ZHACJKMWSA-N
XLogP4.75
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 54.75
H-Bond Donors ≤ 50
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

(Z,2E)-2-[(4R)-4-methyl-1,3-dithiolan-2-ylidene]-5-(2-nitrophenyl)-1-phenylpent-4-ene-1,3-dione
CID 99902660
(5E)-1,6-bis(2-nitrophenyl)hexa-1,5-diene-3,4-dione
CID 5382706
1,5-bis(2-nitrophenyl)penta-1,4-dien-3-one
CID 91254443
(E)-2-(1,3-dithian-2-ylidene)-5-(furan-2-yl)-1-phenylpent-4-ene-1,3-dione
CID 1269928
(E)-4-(2-nitrophenyl)but-3-en-2-one
CID 5363790
(Z)-5-(2-nitrophenyl)-3-oxopent-4-enoic acid
CID 70083415
(2Z,4Z)-5-(2-nitrophenyl)penta-2,4-dienoic acid
CID 92533335
(2E)-2-[(2-nitrophenyl)methylidene]-1-phenylbutane-1,3-dione
CID 6477117
3-(2-nitrophenyl)-N-(2-oxothiolan-3-yl)prop-2-enamide
CID 4100443
(E)-2-methyl-3-(2-nitrophenyl)-1-phenylprop-2-en-1-one
CID 12710024
(E)-N'-acetyl-3-(2-nitrophenyl)prop-2-enehydrazide
CID 30769477
1-(4-bromophenyl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 4811006

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1,3-dithiolan-2-ylidene)-5-(2-nitrophenyl)-1-phenylpent-4-ene-1,3-dione?
The IUPAC name of (E)-2-(1,3-dithiolan-2-ylidene)-5-(2-nitrophenyl)-1-phenylpent-4-ene-1,3-dione (CID 1032631) is (E)-2-(1,3-dithiolan-2-ylidene)-5-(2-nitrophenyl)-1-phenylpent-4-ene-1,3-dione.
What is the SMILES notation for (E)-2-(1,3-dithiolan-2-ylidene)-5-(2-nitrophenyl)-1-phenylpent-4-ene-1,3-dione?
The canonical SMILES for (E)-2-(1,3-dithiolan-2-ylidene)-5-(2-nitrophenyl)-1-phenylpent-4-ene-1,3-dione is O=C(/C=C/c1ccccc1[N+](=O)[O-])C(C(=O)c1ccccc1)=C1SCCS1.
What is the InChIKey of (E)-2-(1,3-dithiolan-2-ylidene)-5-(2-nitrophenyl)-1-phenylpent-4-ene-1,3-dione?
The InChIKey is SDOGYIANWSEDSO-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H15NO4S2/c22-17(11-10-14-6-4-5-9-16(14)21(24)25)18(20-26-12-13-27-20)19(23)15-7-2-1-3-8-15/h1-11H,12-13H2/b11-10+.
What are the key properties of (E)-2-(1,3-dithiolan-2-ylidene)-5-(2-nitrophenyl)-1-phenylpent-4-ene-1,3-dione?
(E)-2-(1,3-dithiolan-2-ylidene)-5-(2-nitrophenyl)-1-phenylpent-4-ene-1,3-dione has a molecular weight of 397.48 g/mol, XLogP of 4.75, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1,3-dithiolan-2-ylidene)-5-(2-nitrophenyl)-1-phenylpent-4-ene-1,3-dione is sourced from PubChem (CID 1032631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).