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

C23H19ClN4O3S — CID 46588855

IUPACN-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-(3-chlorophenyl)-5-methylpyrazole-4-carboxamide
SMILESCc1c(C(=O)NCCN2C(=O)S/C(=C\c3ccccc3)C2=O)cnn1-c1cccc(Cl)c1
InChIInChI=1S/C23H19ClN4O3S/c1-15-19(14-26-28(15)18-9-5-8-17(24)13-18)21(29)25-10-11-27-22(30)20(32-23(27)31)12-16-6-3-2-4-7-16/h2-9,12-14H,10-11H2,1H3,(H,25,29)/b20-12-
InChIKeyJSFPWUATKVQZLO-NDENLUEZSA-N
MW466.95 g/mol
LogP4.30
Rot. Bonds6

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

N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-(3-chlorophenyl)-5-methylpyrazole-4-carboxamide (PubChem CID 46588855) has the molecular formula C23H19ClN4O3S and a molecular weight of 466.95 g/mol. Its IUPAC name is N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-(3-chlorophenyl)-5-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-(3-chlorophenyl)-5-methylpyrazole-4-carboxamide
PubChem CID46588855
Molecular FormulaC23H19ClN4O3S
Molecular Weight466.95 g/mol
Exact Mass466.09
IUPAC NameN-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-(3-chlorophenyl)-5-methylpyrazole-4-carboxamide
SMILESCc1c(C(=O)NCCN2C(=O)S/C(=C\c3ccccc3)C2=O)cnn1-c1cccc(Cl)c1
InChIInChI=1S/C23H19ClN4O3S/c1-15-19(14-26-28(15)18-9-5-8-17(24)13-18)21(29)25-10-11-27-22(30)20(32-23(27)31)12-16-6-3-2-4-7-16/h2-9,12-14H,10-11H2,1H3,(H,25,29)/b20-12-
InChIKeyJSFPWUATKVQZLO-NDENLUEZSA-N
XLogP4.30
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.95
LogP ≤ 54.30
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

N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-ethyl-1-phenylpyrazole-4-carboxamide
CID 37071332
N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2,3-dichlorobenzamide
CID 3469181
N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(3-chlorophenyl)acetamide
CID 72685511
N-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,3-dimethylbenzamide
CID 51152509
N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-ethyl-1-(4-fluorophenyl)pyrazole-4-carboxamide
CID 46588856
2,3-dichloro-N-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 27615662
N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-chloro-4,5-difluorobenzamide
CID 3557415
3-(3-chlorophenyl)-N-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]prop-2-enamide
CID 3874986
N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-methyl-6-phenylpyridine-3-carboxamide
CID 55451555
N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 6212208
N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-phenylacetamide
CID 3422835
N-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-phenylacetamide
CID 4694380

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-(3-chlorophenyl)-5-methylpyrazole-4-carboxamide?
The IUPAC name of N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-(3-chlorophenyl)-5-methylpyrazole-4-carboxamide (CID 46588855) is N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-(3-chlorophenyl)-5-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-(3-chlorophenyl)-5-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-(3-chlorophenyl)-5-methylpyrazole-4-carboxamide is Cc1c(C(=O)NCCN2C(=O)S/C(=C\c3ccccc3)C2=O)cnn1-c1cccc(Cl)c1.
What is the InChIKey of N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-(3-chlorophenyl)-5-methylpyrazole-4-carboxamide?
The InChIKey is JSFPWUATKVQZLO-NDENLUEZSA-N. The full InChI is InChI=1S/C23H19ClN4O3S/c1-15-19(14-26-28(15)18-9-5-8-17(24)13-18)21(29)25-10-11-27-22(30)20(32-23(27)31)12-16-6-3-2-4-7-16/h2-9,12-14H,10-11H2,1H3,(H,25,29)/b20-12-.
What are the key properties of N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-(3-chlorophenyl)-5-methylpyrazole-4-carboxamide?
N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-(3-chlorophenyl)-5-methylpyrazole-4-carboxamide has a molecular weight of 466.95 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-(3-chlorophenyl)-5-methylpyrazole-4-carboxamide is sourced from PubChem (CID 46588855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).