2-[[(5E)-5-benzylidene-4-oxo-1,3-thiazol-2-yl]sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide

C23H20N4O3S2 — CID 6372615

IUPAC2-[[(5E)-5-benzylidene-4-oxo-1,3-thiazol-2-yl]sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
SMILESCc1c(NC(=O)CSC2=NC(=O)/C(=C\c3ccccc3)S2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C23H20N4O3S2/c1-15-20(22(30)27(26(15)2)17-11-7-4-8-12-17)24-19(28)14-31-23-25-21(29)18(32-23)13-16-9-5-3-6-10-16/h3-13H,14H2,1-2H3,(H,24,28)/b18-13+
InChIKeyIJWBLLIBHYUDCM-QGOAFFKASA-N
MW464.57 g/mol
LogP3.83
Rot. Bonds5

About 2-[[(5E)-5-benzylidene-4-oxo-1,3-thiazol-2-yl]sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide

2-[[(5E)-5-benzylidene-4-oxo-1,3-thiazol-2-yl]sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide (PubChem CID 6372615) has the molecular formula C23H20N4O3S2 and a molecular weight of 464.57 g/mol. Its IUPAC name is 2-[[(5E)-5-benzylidene-4-oxo-1,3-thiazol-2-yl]sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide.

Molecular Properties

Compound Name2-[[(5E)-5-benzylidene-4-oxo-1,3-thiazol-2-yl]sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
PubChem CID6372615
Molecular FormulaC23H20N4O3S2
Molecular Weight464.57 g/mol
Exact Mass464.10
IUPAC Name2-[[(5E)-5-benzylidene-4-oxo-1,3-thiazol-2-yl]sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
SMILESCc1c(NC(=O)CSC2=NC(=O)/C(=C\c3ccccc3)S2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C23H20N4O3S2/c1-15-20(22(30)27(26(15)2)17-11-7-4-8-12-17)24-19(28)14-31-23-25-21(29)18(32-23)13-16-9-5-3-6-10-16/h3-13H,14H2,1-2H3,(H,24,28)/b18-13+
InChIKeyIJWBLLIBHYUDCM-QGOAFFKASA-N
XLogP3.83
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
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N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(2,6-dimethylpyrimidin-4-yl)sulfanylacetamide
CID 23611356
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methylsulfanylpropanamide
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CID 1412018
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CID 1381295
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2-(2-benzhydryloxyethylsulfanyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
CID 24574661
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
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CID 1369875

Frequently Asked Questions

What is the IUPAC name of 2-[[(5E)-5-benzylidene-4-oxo-1,3-thiazol-2-yl]sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide?
The IUPAC name of 2-[[(5E)-5-benzylidene-4-oxo-1,3-thiazol-2-yl]sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide (CID 6372615) is 2-[[(5E)-5-benzylidene-4-oxo-1,3-thiazol-2-yl]sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide.
What is the SMILES notation for 2-[[(5E)-5-benzylidene-4-oxo-1,3-thiazol-2-yl]sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide?
The canonical SMILES for 2-[[(5E)-5-benzylidene-4-oxo-1,3-thiazol-2-yl]sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide is Cc1c(NC(=O)CSC2=NC(=O)/C(=C\c3ccccc3)S2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 2-[[(5E)-5-benzylidene-4-oxo-1,3-thiazol-2-yl]sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide?
The InChIKey is IJWBLLIBHYUDCM-QGOAFFKASA-N. The full InChI is InChI=1S/C23H20N4O3S2/c1-15-20(22(30)27(26(15)2)17-11-7-4-8-12-17)24-19(28)14-31-23-25-21(29)18(32-23)13-16-9-5-3-6-10-16/h3-13H,14H2,1-2H3,(H,24,28)/b18-13+.
What are the key properties of 2-[[(5E)-5-benzylidene-4-oxo-1,3-thiazol-2-yl]sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide?
2-[[(5E)-5-benzylidene-4-oxo-1,3-thiazol-2-yl]sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide has a molecular weight of 464.57 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5E)-5-benzylidene-4-oxo-1,3-thiazol-2-yl]sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide is sourced from PubChem (CID 6372615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).