N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide

C23H20N4O5S — CID 46947277

IUPACN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
SMILESCc1c(NC(=O)COc2ccc(/C=C3\SC(=O)NC3=O)cc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C23H20N4O5S/c1-14-20(22(30)27(26(14)2)16-6-4-3-5-7-16)24-19(28)13-32-17-10-8-15(9-11-17)12-18-21(29)25-23(31)33-18/h3-12H,13H2,1-2H3,(H,24,28)(H,25,29,31)/b18-12-
InChIKeyNMQIGHPAEQNFOV-PDGQHHTCSA-N
MW464.50 g/mol
LogP2.83
Rot. Bonds6

About N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide (PubChem CID 46947277) has the molecular formula C23H20N4O5S and a molecular weight of 464.50 g/mol. Its IUPAC name is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide.

Molecular Properties

Compound NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
PubChem CID46947277
Molecular FormulaC23H20N4O5S
Molecular Weight464.50 g/mol
Exact Mass464.12
IUPAC NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
SMILESCc1c(NC(=O)COc2ccc(/C=C3\SC(=O)NC3=O)cc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C23H20N4O5S/c1-14-20(22(30)27(26(14)2)16-6-4-3-5-7-16)24-19(28)13-32-17-10-8-15(9-11-17)12-18-21(29)25-23(31)33-18/h3-12H,13H2,1-2H3,(H,24,28)(H,25,29,31)/b18-12-
InChIKeyNMQIGHPAEQNFOV-PDGQHHTCSA-N
XLogP2.83
TPSA111.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.50
LogP ≤ 52.83
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide?
The IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide (CID 46947277) is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide.
What is the SMILES notation for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide?
The canonical SMILES for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide is Cc1c(NC(=O)COc2ccc(/C=C3\SC(=O)NC3=O)cc2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide?
The InChIKey is NMQIGHPAEQNFOV-PDGQHHTCSA-N. The full InChI is InChI=1S/C23H20N4O5S/c1-14-20(22(30)27(26(14)2)16-6-4-3-5-7-16)24-19(28)13-32-17-10-8-15(9-11-17)12-18-21(29)25-23(31)33-18/h3-12H,13H2,1-2H3,(H,24,28)(H,25,29,31)/b18-12-.
What are the key properties of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide?
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide has a molecular weight of 464.50 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 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)-2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide is sourced from PubChem (CID 46947277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).