N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide

C25H24N4O5S — CID 1369875

IUPACN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide
SMILESCOc1cccc(C=C2SC(=O)N(CCC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)c1
InChIInChI=1S/C25H24N4O5S/c1-16-22(24(32)29(27(16)2)18-9-5-4-6-10-18)26-21(30)12-13-28-23(31)20(35-25(28)33)15-17-8-7-11-19(14-17)34-3/h4-11,14-15H,12-13H2,1-3H3,(H,26,30)
InChIKeyHHKYJPMYXDUDJS-UHFFFAOYSA-N
MW492.56 g/mol
LogP3.56
Rot. Bonds7

About N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide (PubChem CID 1369875) has the molecular formula C25H24N4O5S and a molecular weight of 492.56 g/mol. Its IUPAC name is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide.

Molecular Properties

Compound NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide
PubChem CID1369875
Molecular FormulaC25H24N4O5S
Molecular Weight492.56 g/mol
Exact Mass492.15
IUPAC NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide
SMILESCOc1cccc(C=C2SC(=O)N(CCC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)c1
InChIInChI=1S/C25H24N4O5S/c1-16-22(24(32)29(27(16)2)18-9-5-4-6-10-18)26-21(30)12-13-28-23(31)20(35-25(28)33)15-17-8-7-11-19(14-17)34-3/h4-11,14-15H,12-13H2,1-3H3,(H,26,30)
InChIKeyHHKYJPMYXDUDJS-UHFFFAOYSA-N
XLogP3.56
TPSA102.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.56
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

3-[5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
CID 1381295
N-(4-bromophenyl)-3-[(5E)-5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide
CID 1232605
N-(4-bromophenyl)-3-[5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide
CID 2855898
N-(4-bromophenyl)-3-[(5Z)-5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide
CID 1232606
3-[5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 3710814
3-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylpropanamide
CID 6198769
methyl 4-[[3-[6-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 4759508
3-[5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
CID 4638840
3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1283879
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-methoxyphenyl)propanamide
CID 1497145
N-(3-hydroxyphenyl)-3-[(5E)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 1359262
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

Frequently Asked Questions

What is the IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide?
The IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide (CID 1369875) is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide.
What is the SMILES notation for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide?
The canonical SMILES for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide is COc1cccc(C=C2SC(=O)N(CCC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)c1.
What is the InChIKey of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide?
The InChIKey is HHKYJPMYXDUDJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O5S/c1-16-22(24(32)29(27(16)2)18-9-5-4-6-10-18)26-21(30)12-13-28-23(31)20(35-25(28)33)15-17-8-7-11-19(14-17)34-3/h4-11,14-15H,12-13H2,1-3H3,(H,26,30).
What are the key properties of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide?
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide has a molecular weight of 492.56 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide is sourced from PubChem (CID 1369875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).