(4Z)-4-(5-benzoyl-3-phenyl-1,3,4-thiadiazol-2-ylidene)-2,5-diphenylpyrazol-3-one

C30H20N4O2S — CID 66687794

IUPAC(4Z)-4-(5-benzoyl-3-phenyl-1,3,4-thiadiazol-2-ylidene)-2,5-diphenylpyrazol-3-one
SMILESO=C(C1=NN(c2ccccc2)/C(=C2/C(=O)N(c3ccccc3)N=C2c2ccccc2)S1)c1ccccc1
InChIInChI=1S/C30H20N4O2S/c35-27(22-15-7-2-8-16-22)28-32-34(24-19-11-4-12-20-24)30(37-28)25-26(21-13-5-1-6-14-21)31-33(29(25)36)23-17-9-3-10-18-23/h1-20H/b30-25-
InChIKeyUIOLCTMVPNSOLL-JVCXMKTPSA-N
MW500.58 g/mol
LogP6.10
Rot. Bonds5

About (4Z)-4-(5-benzoyl-3-phenyl-1,3,4-thiadiazol-2-ylidene)-2,5-diphenylpyrazol-3-one

(4Z)-4-(5-benzoyl-3-phenyl-1,3,4-thiadiazol-2-ylidene)-2,5-diphenylpyrazol-3-one (PubChem CID 66687794) has the molecular formula C30H20N4O2S and a molecular weight of 500.58 g/mol. Its IUPAC name is (4Z)-4-(5-benzoyl-3-phenyl-1,3,4-thiadiazol-2-ylidene)-2,5-diphenylpyrazol-3-one.

Molecular Properties

Compound Name(4Z)-4-(5-benzoyl-3-phenyl-1,3,4-thiadiazol-2-ylidene)-2,5-diphenylpyrazol-3-one
PubChem CID66687794
Molecular FormulaC30H20N4O2S
Molecular Weight500.58 g/mol
Exact Mass500.13
IUPAC Name(4Z)-4-(5-benzoyl-3-phenyl-1,3,4-thiadiazol-2-ylidene)-2,5-diphenylpyrazol-3-one
SMILESO=C(C1=NN(c2ccccc2)/C(=C2/C(=O)N(c3ccccc3)N=C2c2ccccc2)S1)c1ccccc1
InChIInChI=1S/C30H20N4O2S/c35-27(22-15-7-2-8-16-22)28-32-34(24-19-11-4-12-20-24)30(37-28)25-26(21-13-5-1-6-14-21)31-33(29(25)36)23-17-9-3-10-18-23/h1-20H/b30-25-
InChIKeyUIOLCTMVPNSOLL-JVCXMKTPSA-N
XLogP6.10
TPSA65.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.58
LogP ≤ 56.10
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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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-(5-benzoyl-3-phenyl-1,3,4-thiadiazol-2-ylidene)-2,5-diphenylpyrazol-3-one?
The IUPAC name of (4Z)-4-(5-benzoyl-3-phenyl-1,3,4-thiadiazol-2-ylidene)-2,5-diphenylpyrazol-3-one (CID 66687794) is (4Z)-4-(5-benzoyl-3-phenyl-1,3,4-thiadiazol-2-ylidene)-2,5-diphenylpyrazol-3-one.
What is the SMILES notation for (4Z)-4-(5-benzoyl-3-phenyl-1,3,4-thiadiazol-2-ylidene)-2,5-diphenylpyrazol-3-one?
The canonical SMILES for (4Z)-4-(5-benzoyl-3-phenyl-1,3,4-thiadiazol-2-ylidene)-2,5-diphenylpyrazol-3-one is O=C(C1=NN(c2ccccc2)/C(=C2/C(=O)N(c3ccccc3)N=C2c2ccccc2)S1)c1ccccc1.
What is the InChIKey of (4Z)-4-(5-benzoyl-3-phenyl-1,3,4-thiadiazol-2-ylidene)-2,5-diphenylpyrazol-3-one?
The InChIKey is UIOLCTMVPNSOLL-JVCXMKTPSA-N. The full InChI is InChI=1S/C30H20N4O2S/c35-27(22-15-7-2-8-16-22)28-32-34(24-19-11-4-12-20-24)30(37-28)25-26(21-13-5-1-6-14-21)31-33(29(25)36)23-17-9-3-10-18-23/h1-20H/b30-25-.
What are the key properties of (4Z)-4-(5-benzoyl-3-phenyl-1,3,4-thiadiazol-2-ylidene)-2,5-diphenylpyrazol-3-one?
(4Z)-4-(5-benzoyl-3-phenyl-1,3,4-thiadiazol-2-ylidene)-2,5-diphenylpyrazol-3-one has a molecular weight of 500.58 g/mol, XLogP of 6.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-(5-benzoyl-3-phenyl-1,3,4-thiadiazol-2-ylidene)-2,5-diphenylpyrazol-3-one is sourced from PubChem (CID 66687794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).