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

C21H18O3S2 — CID 1269921

IUPAC(E)-2-(1,3-dithiolan-2-ylidene)-5-(4-methoxyphenyl)-1-phenylpent-4-ene-1,3-dione
SMILESCOc1ccc(/C=C/C(=O)C(C(=O)c2ccccc2)=C2SCCS2)cc1
InChIInChI=1S/C21H18O3S2/c1-24-17-10-7-15(8-11-17)9-12-18(22)19(21-25-13-14-26-21)20(23)16-5-3-2-4-6-16/h2-12H,13-14H2,1H3/b12-9+
InChIKeyASZXQBPJKOBQNQ-FMIVXFBMSA-N
MW382.51 g/mol
LogP4.85
Rot. Bonds6

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

(E)-2-(1,3-dithiolan-2-ylidene)-5-(4-methoxyphenyl)-1-phenylpent-4-ene-1,3-dione (PubChem CID 1269921) has the molecular formula C21H18O3S2 and a molecular weight of 382.51 g/mol. Its IUPAC name is (E)-2-(1,3-dithiolan-2-ylidene)-5-(4-methoxyphenyl)-1-phenylpent-4-ene-1,3-dione.

Molecular Properties

Compound Name(E)-2-(1,3-dithiolan-2-ylidene)-5-(4-methoxyphenyl)-1-phenylpent-4-ene-1,3-dione
PubChem CID1269921
Molecular FormulaC21H18O3S2
Molecular Weight382.51 g/mol
Exact Mass382.07
IUPAC Name(E)-2-(1,3-dithiolan-2-ylidene)-5-(4-methoxyphenyl)-1-phenylpent-4-ene-1,3-dione
SMILESCOc1ccc(/C=C/C(=O)C(C(=O)c2ccccc2)=C2SCCS2)cc1
InChIInChI=1S/C21H18O3S2/c1-24-17-10-7-15(8-11-17)9-12-18(22)19(21-25-13-14-26-21)20(23)16-5-3-2-4-6-16/h2-12H,13-14H2,1H3/b12-9+
InChIKeyASZXQBPJKOBQNQ-FMIVXFBMSA-N
XLogP4.85
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2-(1,3-dithiolan-2-ylidene)-5-(4-methylphenyl)-1-phenylpent-4-ene-1,3-dione
CID 5075260
potassium (E)-4-(4-methoxyphenyl)-2-oxobut-3-enoic acid
CID 54609624
1,7-bis(4-methoxyphenyl)-4-(4-methyl-1,3-dithiolan-2-ylidene)hepta-1,6-diene-3,5-dione
CID 3356810
(Z)-5-(4-chlorophenyl)-2-(1,3-dithiolan-2-ylidene)-3-oxopent-4-enoic acid
CID 2459259
(4-benzoylphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 43910920
[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] (Z)-3-(4-methoxyphenyl)prop-2-enoate
CID 51521387
(2E,4E)-5-(4-methoxyphenyl)-1-phenylpenta-2,4-dien-1-one
CID 10539553
(2Z,4E)-2-amino-5-(4-methoxyphenyl)-1-phenylpenta-2,4-dien-1-one
CID 46223650
azane;3-(4-methoxyphenyl)prop-2-enoic acid
CID 69170701
CID 69129935
CID 69129935
(E)-3-(4-methoxyphenyl)-1-[3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 6153080
(E)-3-(4-methoxyphenyl)prop-2-enoyl chloride;toluene
CID 118117364

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1,3-dithiolan-2-ylidene)-5-(4-methoxyphenyl)-1-phenylpent-4-ene-1,3-dione?
The IUPAC name of (E)-2-(1,3-dithiolan-2-ylidene)-5-(4-methoxyphenyl)-1-phenylpent-4-ene-1,3-dione (CID 1269921) is (E)-2-(1,3-dithiolan-2-ylidene)-5-(4-methoxyphenyl)-1-phenylpent-4-ene-1,3-dione.
What is the SMILES notation for (E)-2-(1,3-dithiolan-2-ylidene)-5-(4-methoxyphenyl)-1-phenylpent-4-ene-1,3-dione?
The canonical SMILES for (E)-2-(1,3-dithiolan-2-ylidene)-5-(4-methoxyphenyl)-1-phenylpent-4-ene-1,3-dione is COc1ccc(/C=C/C(=O)C(C(=O)c2ccccc2)=C2SCCS2)cc1.
What is the InChIKey of (E)-2-(1,3-dithiolan-2-ylidene)-5-(4-methoxyphenyl)-1-phenylpent-4-ene-1,3-dione?
The InChIKey is ASZXQBPJKOBQNQ-FMIVXFBMSA-N. The full InChI is InChI=1S/C21H18O3S2/c1-24-17-10-7-15(8-11-17)9-12-18(22)19(21-25-13-14-26-21)20(23)16-5-3-2-4-6-16/h2-12H,13-14H2,1H3/b12-9+.
What are the key properties of (E)-2-(1,3-dithiolan-2-ylidene)-5-(4-methoxyphenyl)-1-phenylpent-4-ene-1,3-dione?
(E)-2-(1,3-dithiolan-2-ylidene)-5-(4-methoxyphenyl)-1-phenylpent-4-ene-1,3-dione has a molecular weight of 382.51 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1,3-dithiolan-2-ylidene)-5-(4-methoxyphenyl)-1-phenylpent-4-ene-1,3-dione is sourced from PubChem (CID 1269921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).