N-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide

C22H16ClN5O5S — CID 55755685

IUPACN-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
SMILESO=C(NCCN1C(=O)S/C(=C/c2ccc(Cl)cc2)C1=O)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C22H16ClN5O5S/c23-16-3-1-14(2-4-16)11-19-21(30)26(22(31)34-19)10-9-24-20(29)15-12-25-27(13-15)17-5-7-18(8-6-17)28(32)33/h1-8,11-13H,9-10H2,(H,24,29)/b19-11+
InChIKeyCMPFLEBJSLCLSQ-YBFXNURJSA-N
MW497.92 g/mol
LogP3.90
Rot. Bonds7

About N-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide

N-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide (PubChem CID 55755685) has the molecular formula C22H16ClN5O5S and a molecular weight of 497.92 g/mol. Its IUPAC name is N-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
PubChem CID55755685
Molecular FormulaC22H16ClN5O5S
Molecular Weight497.92 g/mol
Exact Mass497.06
IUPAC NameN-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
SMILESO=C(NCCN1C(=O)S/C(=C/c2ccc(Cl)cc2)C1=O)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C22H16ClN5O5S/c23-16-3-1-14(2-4-16)11-19-21(30)26(22(31)34-19)10-9-24-20(29)15-12-25-27(13-15)17-5-7-18(8-6-17)28(32)33/h1-8,11-13H,9-10H2,(H,24,29)/b19-11+
InChIKeyCMPFLEBJSLCLSQ-YBFXNURJSA-N
XLogP3.90
TPSA127.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.92
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze N-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5E)-5-[(4-chlorophenyl)methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126357939
2,2-dimethyl-N-[2-[(5Z)-5-[(4-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide
CID 2514092
3,5-dimethyl-N-[2-[(5E)-5-[(4-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1,2-oxazole-4-carboxamide
CID 2649233
N-(4-chlorophenyl)-2-[(5Z)-5-[(4-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 16632002
N-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-(cyclopropylamino)-3-nitrobenzamide
CID 26186662
2-(4-chlorophenyl)-N-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
CID 26186717
N-[3-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-3-oxopropyl]benzamide
CID 43009281
N-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-methylpropanamide
CID 26186691
N-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-6-oxo-1H-pyridazine-3-carboxamide
CID 2562095
3-(4-chlorophenyl)-N-[2-[2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-1-phenylpyrazole-4-carboxamide
CID 3951573
N-[2-[5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-piperidin-1-ylsulfonylbenzamide
CID 4844563
2,3-dichloro-N-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 27615662

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide?
The IUPAC name of N-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide (CID 55755685) is N-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide is O=C(NCCN1C(=O)S/C(=C/c2ccc(Cl)cc2)C1=O)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of N-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide?
The InChIKey is CMPFLEBJSLCLSQ-YBFXNURJSA-N. The full InChI is InChI=1S/C22H16ClN5O5S/c23-16-3-1-14(2-4-16)11-19-21(30)26(22(31)34-19)10-9-24-20(29)15-12-25-27(13-15)17-5-7-18(8-6-17)28(32)33/h1-8,11-13H,9-10H2,(H,24,29)/b19-11+.
What are the key properties of N-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide?
N-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide has a molecular weight of 497.92 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 55755685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).