2-(5-benzoyl-3-phenyl-1,3,4-thiadiazol-2-ylidene)indene-1,3-dione

C24H14N2O3S — CID 3713658

IUPAC2-(5-benzoyl-3-phenyl-1,3,4-thiadiazol-2-ylidene)indene-1,3-dione
SMILESO=C(C1=NN(c2ccccc2)C(=C2C(=O)c3ccccc3C2=O)S1)c1ccccc1
InChIInChI=1S/C24H14N2O3S/c27-20(15-9-3-1-4-10-15)23-25-26(16-11-5-2-6-12-16)24(30-23)19-21(28)17-13-7-8-14-18(17)22(19)29/h1-14H
InChIKeyRZGUYELKFSIMKY-UHFFFAOYSA-N
MW410.45 g/mol
LogP4.73
Rot. Bonds3

About 2-(5-benzoyl-3-phenyl-1,3,4-thiadiazol-2-ylidene)indene-1,3-dione

2-(5-benzoyl-3-phenyl-1,3,4-thiadiazol-2-ylidene)indene-1,3-dione (PubChem CID 3713658) has the molecular formula C24H14N2O3S and a molecular weight of 410.45 g/mol. Its IUPAC name is 2-(5-benzoyl-3-phenyl-1,3,4-thiadiazol-2-ylidene)indene-1,3-dione.

Molecular Properties

Compound Name2-(5-benzoyl-3-phenyl-1,3,4-thiadiazol-2-ylidene)indene-1,3-dione
PubChem CID3713658
Molecular FormulaC24H14N2O3S
Molecular Weight410.45 g/mol
Exact Mass410.07
IUPAC Name2-(5-benzoyl-3-phenyl-1,3,4-thiadiazol-2-ylidene)indene-1,3-dione
SMILESO=C(C1=NN(c2ccccc2)C(=C2C(=O)c3ccccc3C2=O)S1)c1ccccc1
InChIInChI=1S/C24H14N2O3S/c27-20(15-9-3-1-4-10-15)23-25-26(16-11-5-2-6-12-16)24(30-23)19-21(28)17-13-7-8-14-18(17)22(19)29/h1-14H
InChIKeyRZGUYELKFSIMKY-UHFFFAOYSA-N
XLogP4.73
TPSA66.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', '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

(4E)-4-(5-benzoyl-3-phenyl-1,3,4-thiadiazol-2-ylidene)-5-methyl-2-phenylpyrazol-3-one
CID 2816219
(4Z)-4-(5-benzoyl-3-phenyl-1,3,4-thiadiazol-2-ylidene)-2,5-diphenylpyrazol-3-one
CID 66687794
(4E)-4-(5-benzoyl-3-phenyl-1,3,4-thiadiazol-2-ylidene)-3-phenyl-1,2-oxazol-5-one
CID 2816228
(5E)-3-phenyl-5-[3-phenyl-5-(thiophene-2-carbonyl)-1,3,4-thiadiazol-2-ylidene]-1,3-thiazolidine-2,4-dione
CID 15191211
ethyl (5Z)-5-(5-oxo-1,3-diphenylpyrazol-4-ylidene)-4-phenyl-1,3,4-thiadiazole-2-carboxylate
CID 22302240
5-(5-oxo-3-phenyl-1H-pyrazol-4-ylidene)-N,4-diphenyl-1,3,4-thiadiazole-2-carboxamide
CID 3345934
5-benzoyl-2-phenyl-4H-pyrazol-3-one
CID 12609851
1,2-diphenylethane-1,2-dione;phenanthrene-9,10-dione
CID 175371588
(4'-methyl-2',4-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl)-phenylmethanone
CID 4554603
6,13-bis(3-benzoylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 3095737
diphenylmethanone
CID 3102
(E)-3-(9,10-dioxoanthracen-2-yl)-2-phenylprop-2-enoate
CID 7324714

Frequently Asked Questions

What is the IUPAC name of 2-(5-benzoyl-3-phenyl-1,3,4-thiadiazol-2-ylidene)indene-1,3-dione?
The IUPAC name of 2-(5-benzoyl-3-phenyl-1,3,4-thiadiazol-2-ylidene)indene-1,3-dione (CID 3713658) is 2-(5-benzoyl-3-phenyl-1,3,4-thiadiazol-2-ylidene)indene-1,3-dione.
What is the SMILES notation for 2-(5-benzoyl-3-phenyl-1,3,4-thiadiazol-2-ylidene)indene-1,3-dione?
The canonical SMILES for 2-(5-benzoyl-3-phenyl-1,3,4-thiadiazol-2-ylidene)indene-1,3-dione is O=C(C1=NN(c2ccccc2)C(=C2C(=O)c3ccccc3C2=O)S1)c1ccccc1.
What is the InChIKey of 2-(5-benzoyl-3-phenyl-1,3,4-thiadiazol-2-ylidene)indene-1,3-dione?
The InChIKey is RZGUYELKFSIMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14N2O3S/c27-20(15-9-3-1-4-10-15)23-25-26(16-11-5-2-6-12-16)24(30-23)19-21(28)17-13-7-8-14-18(17)22(19)29/h1-14H.
What are the key properties of 2-(5-benzoyl-3-phenyl-1,3,4-thiadiazol-2-ylidene)indene-1,3-dione?
2-(5-benzoyl-3-phenyl-1,3,4-thiadiazol-2-ylidene)indene-1,3-dione has a molecular weight of 410.45 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-benzoyl-3-phenyl-1,3,4-thiadiazol-2-ylidene)indene-1,3-dione is sourced from PubChem (CID 3713658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).