1-benzyl-N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3,5-dimethylpyrazole-4-carboxamide

C25H24N4O3S — CID 2122444

IUPAC1-benzyl-N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3,5-dimethylpyrazole-4-carboxamide
SMILESCc1nn(Cc2ccccc2)c(C)c1C(=O)NCCN1C(=O)S/C(=C\c2ccccc2)C1=O
InChIInChI=1S/C25H24N4O3S/c1-17-22(18(2)29(27-17)16-20-11-7-4-8-12-20)23(30)26-13-14-28-24(31)21(33-25(28)32)15-19-9-5-3-6-10-19/h3-12,15H,13-14,16H2,1-2H3,(H,26,30)/b21-15-
InChIKeyLTVPEZWLQBSVDJ-QNGOZBTKSA-N
MW460.56 g/mol
LogP4.01
Rot. Bonds7

About 1-benzyl-N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3,5-dimethylpyrazole-4-carboxamide

1-benzyl-N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3,5-dimethylpyrazole-4-carboxamide (PubChem CID 2122444) has the molecular formula C25H24N4O3S and a molecular weight of 460.56 g/mol. Its IUPAC name is 1-benzyl-N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3,5-dimethylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3,5-dimethylpyrazole-4-carboxamide
PubChem CID2122444
Molecular FormulaC25H24N4O3S
Molecular Weight460.56 g/mol
Exact Mass460.16
IUPAC Name1-benzyl-N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3,5-dimethylpyrazole-4-carboxamide
SMILESCc1nn(Cc2ccccc2)c(C)c1C(=O)NCCN1C(=O)S/C(=C\c2ccccc2)C1=O
InChIInChI=1S/C25H24N4O3S/c1-17-22(18(2)29(27-17)16-20-11-7-4-8-12-20)23(30)26-13-14-28-24(31)21(33-25(28)32)15-19-9-5-3-6-10-19/h3-12,15H,13-14,16H2,1-2H3,(H,26,30)/b21-15-
InChIKeyLTVPEZWLQBSVDJ-QNGOZBTKSA-N
XLogP4.01
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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CID 2108293
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CID 2486391
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N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3,5-dimethylpyrazole-4-carboxamide?
The IUPAC name of 1-benzyl-N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3,5-dimethylpyrazole-4-carboxamide (CID 2122444) is 1-benzyl-N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3,5-dimethylpyrazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3,5-dimethylpyrazole-4-carboxamide?
The canonical SMILES for 1-benzyl-N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3,5-dimethylpyrazole-4-carboxamide is Cc1nn(Cc2ccccc2)c(C)c1C(=O)NCCN1C(=O)S/C(=C\c2ccccc2)C1=O.
What is the InChIKey of 1-benzyl-N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3,5-dimethylpyrazole-4-carboxamide?
The InChIKey is LTVPEZWLQBSVDJ-QNGOZBTKSA-N. The full InChI is InChI=1S/C25H24N4O3S/c1-17-22(18(2)29(27-17)16-20-11-7-4-8-12-20)23(30)26-13-14-28-24(31)21(33-25(28)32)15-19-9-5-3-6-10-19/h3-12,15H,13-14,16H2,1-2H3,(H,26,30)/b21-15-.
What are the key properties of 1-benzyl-N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3,5-dimethylpyrazole-4-carboxamide?
1-benzyl-N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3,5-dimethylpyrazole-4-carboxamide has a molecular weight of 460.56 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3,5-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 2122444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).