2-(4-cyanophenoxy)-N-[2-[(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide

C23H19F2N3O5S — CID 55339626

IUPAC2-(4-cyanophenoxy)-N-[2-[(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide
SMILESCC(Oc1ccc(C#N)cc1)C(=O)NCCN1C(=O)S/C(=C/c2ccc(OC(F)F)cc2)C1=O
InChIInChI=1S/C23H19F2N3O5S/c1-14(32-17-8-4-16(13-26)5-9-17)20(29)27-10-11-28-21(30)19(34-23(28)31)12-15-2-6-18(7-3-15)33-22(24)25/h2-9,12,14,22H,10-11H2,1H3,(H,27,29)/b19-12+
InChIKeyQQWRKVXXGRKUHI-XDHOZWIPSA-N
MW487.48 g/mol
LogP3.78
Rot. Bonds9

About 2-(4-cyanophenoxy)-N-[2-[(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide

2-(4-cyanophenoxy)-N-[2-[(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide (PubChem CID 55339626) has the molecular formula C23H19F2N3O5S and a molecular weight of 487.48 g/mol. Its IUPAC name is 2-(4-cyanophenoxy)-N-[2-[(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide.

Molecular Properties

Compound Name2-(4-cyanophenoxy)-N-[2-[(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide
PubChem CID55339626
Molecular FormulaC23H19F2N3O5S
Molecular Weight487.48 g/mol
Exact Mass487.10
IUPAC Name2-(4-cyanophenoxy)-N-[2-[(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide
SMILESCC(Oc1ccc(C#N)cc1)C(=O)NCCN1C(=O)S/C(=C/c2ccc(OC(F)F)cc2)C1=O
InChIInChI=1S/C23H19F2N3O5S/c1-14(32-17-8-4-16(13-26)5-9-17)20(29)27-10-11-28-21(30)19(34-23(28)31)12-15-2-6-18(7-3-15)33-22(24)25/h2-9,12,14,22H,10-11H2,1H3,(H,27,29)/b19-12+
InChIKeyQQWRKVXXGRKUHI-XDHOZWIPSA-N
XLogP3.78
TPSA108.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.48
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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]-2-phenoxypropanamide
CID 6214435
N-[2-[(5Z)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]butanamide
CID 17479739
N-[2-[(5Z)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-ethoxybenzamide
CID 26202606
(2S)-N-[2-[(5Z)-5-[(4-methylsulfanylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-phenoxypropanamide
CID 2124429
4-cyano-N-[2-[(5Z)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 26354971
N-[2-[(5Z)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]cyclohexanecarboxamide
CID 27512927
N-[2-[5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 4279625
2-(carbamoylamino)-N-[2-[(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-methylsulfanylbutanamide
CID 55339477
N-[2-[(5Z)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]pyrazine-2-carboxamide
CID 2471183
1-[4-(difluoromethoxy)phenyl]-3-[2-[(5E)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]thiourea
CID 2375561
6-chloro-N-[2-[(5Z)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]pyridine-3-carboxamide
CID 27512930
2-(4-chlorophenoxy)-N-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]propanamide
CID 6290014

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanophenoxy)-N-[2-[(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide?
The IUPAC name of 2-(4-cyanophenoxy)-N-[2-[(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide (CID 55339626) is 2-(4-cyanophenoxy)-N-[2-[(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide.
What is the SMILES notation for 2-(4-cyanophenoxy)-N-[2-[(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide?
The canonical SMILES for 2-(4-cyanophenoxy)-N-[2-[(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide is CC(Oc1ccc(C#N)cc1)C(=O)NCCN1C(=O)S/C(=C/c2ccc(OC(F)F)cc2)C1=O.
What is the InChIKey of 2-(4-cyanophenoxy)-N-[2-[(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide?
The InChIKey is QQWRKVXXGRKUHI-XDHOZWIPSA-N. The full InChI is InChI=1S/C23H19F2N3O5S/c1-14(32-17-8-4-16(13-26)5-9-17)20(29)27-10-11-28-21(30)19(34-23(28)31)12-15-2-6-18(7-3-15)33-22(24)25/h2-9,12,14,22H,10-11H2,1H3,(H,27,29)/b19-12+.
What are the key properties of 2-(4-cyanophenoxy)-N-[2-[(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide?
2-(4-cyanophenoxy)-N-[2-[(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide has a molecular weight of 487.48 g/mol, XLogP of 3.78, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanophenoxy)-N-[2-[(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide is sourced from PubChem (CID 55339626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).