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

C14H11F3N2O3S — CID 90244629

IUPACN-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,2,2-trifluoroacetamide
SMILESO=C1S/C(=C\c2ccccc2)C(=O)N1CCNC(=O)C(F)(F)F
InChIInChI=1S/C14H11F3N2O3S/c15-14(16,17)12(21)18-6-7-19-11(20)10(23-13(19)22)8-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,18,21)/b10-8-
InChIKeyAHMUKEUHNUHOIK-NTMALXAHSA-N
MW344.31 g/mol
LogP2.40
Rot. Bonds4

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

N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,2,2-trifluoroacetamide (PubChem CID 90244629) has the molecular formula C14H11F3N2O3S and a molecular weight of 344.31 g/mol. Its IUPAC name is N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,2,2-trifluoroacetamide
PubChem CID90244629
Molecular FormulaC14H11F3N2O3S
Molecular Weight344.31 g/mol
Exact Mass344.04
IUPAC NameN-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,2,2-trifluoroacetamide
SMILESO=C1S/C(=C\c2ccccc2)C(=O)N1CCNC(=O)C(F)(F)F
InChIInChI=1S/C14H11F3N2O3S/c15-14(16,17)12(21)18-6-7-19-11(20)10(23-13(19)22)8-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,18,21)/b10-8-
InChIKeyAHMUKEUHNUHOIK-NTMALXAHSA-N
XLogP2.40
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.31
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,2,2-trifluoroacetamide (CID 90244629) is N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,2,2-trifluoroacetamide is O=C1S/C(=C\c2ccccc2)C(=O)N1CCNC(=O)C(F)(F)F.
What is the InChIKey of N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,2,2-trifluoroacetamide?
The InChIKey is AHMUKEUHNUHOIK-NTMALXAHSA-N. The full InChI is InChI=1S/C14H11F3N2O3S/c15-14(16,17)12(21)18-6-7-19-11(20)10(23-13(19)22)8-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,18,21)/b10-8-.
What are the key properties of N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,2,2-trifluoroacetamide?
N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,2,2-trifluoroacetamide has a molecular weight of 344.31 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 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]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 90244629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).