(4E)-4-(5-benzoyl-3-phenyl-1,3,4-thiadiazol-2-ylidene)-5-methyl-2-phenylpyrazol-3-one

C25H18N4O2S — CID 2816219

IUPAC(4E)-4-(5-benzoyl-3-phenyl-1,3,4-thiadiazol-2-ylidene)-5-methyl-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C1/SC(C(=O)c2ccccc2)=NN1c1ccccc1
InChIInChI=1S/C25H18N4O2S/c1-17-21(24(31)28(26-17)19-13-7-3-8-14-19)25-29(20-15-9-4-10-16-20)27-23(32-25)22(30)18-11-5-2-6-12-18/h2-16H,1H3/b25-21+
InChIKeyCXYUPFAYSKIWIB-NJNXFGOHSA-N
MW438.51 g/mol
LogP5.07
Rot. Bonds4

About (4E)-4-(5-benzoyl-3-phenyl-1,3,4-thiadiazol-2-ylidene)-5-methyl-2-phenylpyrazol-3-one

(4E)-4-(5-benzoyl-3-phenyl-1,3,4-thiadiazol-2-ylidene)-5-methyl-2-phenylpyrazol-3-one (PubChem CID 2816219) has the molecular formula C25H18N4O2S and a molecular weight of 438.51 g/mol. Its IUPAC name is (4E)-4-(5-benzoyl-3-phenyl-1,3,4-thiadiazol-2-ylidene)-5-methyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name(4E)-4-(5-benzoyl-3-phenyl-1,3,4-thiadiazol-2-ylidene)-5-methyl-2-phenylpyrazol-3-one
PubChem CID2816219
Molecular FormulaC25H18N4O2S
Molecular Weight438.51 g/mol
Exact Mass438.12
IUPAC Name(4E)-4-(5-benzoyl-3-phenyl-1,3,4-thiadiazol-2-ylidene)-5-methyl-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C1/SC(C(=O)c2ccccc2)=NN1c1ccccc1
InChIInChI=1S/C25H18N4O2S/c1-17-21(24(31)28(26-17)19-13-7-3-8-14-19)25-29(20-15-9-4-10-16-20)27-23(32-25)22(30)18-11-5-2-6-12-18/h2-16H,1H3/b25-21+
InChIKeyCXYUPFAYSKIWIB-NJNXFGOHSA-N
XLogP5.07
TPSA65.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.51
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4Z)-4-(5-benzoyl-3-phenyl-1,3,4-thiadiazol-2-ylidene)-2,5-diphenylpyrazol-3-one
CID 66687794
2-(5-benzoyl-3-phenyl-1,3,4-thiadiazol-2-ylidene)indene-1,3-dione
CID 3713658
(4E)-4-(5-benzoyl-3-phenyl-1,3,4-thiadiazol-2-ylidene)-3-phenyl-1,2-oxazol-5-one
CID 2816228
ethyl (5Z)-5-(5-oxo-1,3-diphenylpyrazol-4-ylidene)-4-phenyl-1,3,4-thiadiazole-2-carboxylate
CID 22302240
3-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]benzoic acid
CID 5395422
3-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]benzoic acid
CID 6537397
(5E)-3-phenyl-5-[3-phenyl-5-(thiophene-2-carbonyl)-1,3,4-thiadiazol-2-ylidene]-1,3-thiazolidine-2,4-dione
CID 15191211
(4Z)-5-methyl-4-(4-methyl-1-phenylpent-2-enylidene)-2-phenylpyrazol-3-one
CID 59033998
5-methyl-4-[[2-[[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-phenylmethyl]amino]anilino]-phenylmethylidene]-2-phenylpyrazol-3-one
CID 6843684
3-(4-benzylidene-3-methyl-5-oxopyrazol-1-yl)benzoic acid
CID 71833393
4-methyl-2-phenylcyclopenta[c]pyrazol-3-one
CID 69297197
4-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]benzoate
CID 7369363

Frequently Asked Questions

What is the IUPAC name of (4E)-4-(5-benzoyl-3-phenyl-1,3,4-thiadiazol-2-ylidene)-5-methyl-2-phenylpyrazol-3-one?
The IUPAC name of (4E)-4-(5-benzoyl-3-phenyl-1,3,4-thiadiazol-2-ylidene)-5-methyl-2-phenylpyrazol-3-one (CID 2816219) is (4E)-4-(5-benzoyl-3-phenyl-1,3,4-thiadiazol-2-ylidene)-5-methyl-2-phenylpyrazol-3-one.
What is the SMILES notation for (4E)-4-(5-benzoyl-3-phenyl-1,3,4-thiadiazol-2-ylidene)-5-methyl-2-phenylpyrazol-3-one?
The canonical SMILES for (4E)-4-(5-benzoyl-3-phenyl-1,3,4-thiadiazol-2-ylidene)-5-methyl-2-phenylpyrazol-3-one is CC1=NN(c2ccccc2)C(=O)/C1=C1/SC(C(=O)c2ccccc2)=NN1c1ccccc1.
What is the InChIKey of (4E)-4-(5-benzoyl-3-phenyl-1,3,4-thiadiazol-2-ylidene)-5-methyl-2-phenylpyrazol-3-one?
The InChIKey is CXYUPFAYSKIWIB-NJNXFGOHSA-N. The full InChI is InChI=1S/C25H18N4O2S/c1-17-21(24(31)28(26-17)19-13-7-3-8-14-19)25-29(20-15-9-4-10-16-20)27-23(32-25)22(30)18-11-5-2-6-12-18/h2-16H,1H3/b25-21+.
What are the key properties of (4E)-4-(5-benzoyl-3-phenyl-1,3,4-thiadiazol-2-ylidene)-5-methyl-2-phenylpyrazol-3-one?
(4E)-4-(5-benzoyl-3-phenyl-1,3,4-thiadiazol-2-ylidene)-5-methyl-2-phenylpyrazol-3-one has a molecular weight of 438.51 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-(5-benzoyl-3-phenyl-1,3,4-thiadiazol-2-ylidene)-5-methyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 2816219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).