(4Z)-4-(3,4-diphenyl-1,3-thiazol-2-ylidene)-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-one

C28H20N4OS2 — CID 139235508

IUPAC(4Z)-4-(3,4-diphenyl-1,3-thiazol-2-ylidene)-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-one
SMILESCC1=NN(c2nc(-c3ccccc3)cs2)C(=O)/C1=C1\SC=C(c2ccccc2)N1c1ccccc1
InChIInChI=1S/C28H20N4OS2/c1-19-25(26(33)32(30-19)28-29-23(17-35-28)20-11-5-2-6-12-20)27-31(22-15-9-4-10-16-22)24(18-34-27)21-13-7-3-8-14-21/h2-18H,1H3/b27-25-
InChIKeyDMQQDYYBCKGSFF-RFBIWTDZSA-N
MW492.63 g/mol
LogP7.00
Rot. Bonds4

About (4Z)-4-(3,4-diphenyl-1,3-thiazol-2-ylidene)-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-one

(4Z)-4-(3,4-diphenyl-1,3-thiazol-2-ylidene)-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-one (PubChem CID 139235508) has the molecular formula C28H20N4OS2 and a molecular weight of 492.63 g/mol. Its IUPAC name is (4Z)-4-(3,4-diphenyl-1,3-thiazol-2-ylidene)-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-one.

Molecular Properties

Compound Name(4Z)-4-(3,4-diphenyl-1,3-thiazol-2-ylidene)-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-one
PubChem CID139235508
Molecular FormulaC28H20N4OS2
Molecular Weight492.63 g/mol
Exact Mass492.11
IUPAC Name(4Z)-4-(3,4-diphenyl-1,3-thiazol-2-ylidene)-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-one
SMILESCC1=NN(c2nc(-c3ccccc3)cs2)C(=O)/C1=C1\SC=C(c2ccccc2)N1c1ccccc1
InChIInChI=1S/C28H20N4OS2/c1-19-25(26(33)32(30-19)28-29-23(17-35-28)20-11-5-2-6-12-20)27-31(22-15-9-4-10-16-22)24(18-34-27)21-13-7-3-8-14-21/h2-18H,1H3/b27-25-
InChIKeyDMQQDYYBCKGSFF-RFBIWTDZSA-N
XLogP7.00
TPSA48.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.63
LogP ≤ 57.00
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-(3,4-diphenyl-1,3-thiazol-2-ylidene)-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-one?
The IUPAC name of (4Z)-4-(3,4-diphenyl-1,3-thiazol-2-ylidene)-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-one (CID 139235508) is (4Z)-4-(3,4-diphenyl-1,3-thiazol-2-ylidene)-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-one.
What is the SMILES notation for (4Z)-4-(3,4-diphenyl-1,3-thiazol-2-ylidene)-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-one?
The canonical SMILES for (4Z)-4-(3,4-diphenyl-1,3-thiazol-2-ylidene)-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-one is CC1=NN(c2nc(-c3ccccc3)cs2)C(=O)/C1=C1\SC=C(c2ccccc2)N1c1ccccc1.
What is the InChIKey of (4Z)-4-(3,4-diphenyl-1,3-thiazol-2-ylidene)-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-one?
The InChIKey is DMQQDYYBCKGSFF-RFBIWTDZSA-N. The full InChI is InChI=1S/C28H20N4OS2/c1-19-25(26(33)32(30-19)28-29-23(17-35-28)20-11-5-2-6-12-20)27-31(22-15-9-4-10-16-22)24(18-34-27)21-13-7-3-8-14-21/h2-18H,1H3/b27-25-.
What are the key properties of (4Z)-4-(3,4-diphenyl-1,3-thiazol-2-ylidene)-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-one?
(4Z)-4-(3,4-diphenyl-1,3-thiazol-2-ylidene)-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-one has a molecular weight of 492.63 g/mol, XLogP of 7.00, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-(3,4-diphenyl-1,3-thiazol-2-ylidene)-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-one is sourced from PubChem (CID 139235508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).