N-[2-[(5Z)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-2-(2,2,2-trifluoroethoxy)propanamide

C20H23F3N2O7S — CID 43078187

IUPACN-[2-[(5Z)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-2-(2,2,2-trifluoroethoxy)propanamide
SMILESCOc1cc(/C=C2\SC(=O)N(CCNC(=O)C(C)OCC(F)(F)F)C2=O)cc(OC)c1OC
InChIInChI=1S/C20H23F3N2O7S/c1-11(32-10-20(21,22)23)17(26)24-5-6-25-18(27)15(33-19(25)28)9-12-7-13(29-2)16(31-4)14(8-12)30-3/h7-9,11H,5-6,10H2,1-4H3,(H,24,26)/b15-9-
InChIKeyZKVFVSQGRFZIJI-DHDCSXOGSA-N
MW492.47 g/mol
LogP2.83
Rot. Bonds10

About N-[2-[(5Z)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-2-(2,2,2-trifluoroethoxy)propanamide

N-[2-[(5Z)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-2-(2,2,2-trifluoroethoxy)propanamide (PubChem CID 43078187) has the molecular formula C20H23F3N2O7S and a molecular weight of 492.47 g/mol. Its IUPAC name is N-[2-[(5Z)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-2-(2,2,2-trifluoroethoxy)propanamide.

Molecular Properties

Compound NameN-[2-[(5Z)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-2-(2,2,2-trifluoroethoxy)propanamide
PubChem CID43078187
Molecular FormulaC20H23F3N2O7S
Molecular Weight492.47 g/mol
Exact Mass492.12
IUPAC NameN-[2-[(5Z)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-2-(2,2,2-trifluoroethoxy)propanamide
SMILESCOc1cc(/C=C2\SC(=O)N(CCNC(=O)C(C)OCC(F)(F)F)C2=O)cc(OC)c1OC
InChIInChI=1S/C20H23F3N2O7S/c1-11(32-10-20(21,22)23)17(26)24-5-6-25-18(27)15(33-19(25)28)9-12-7-13(29-2)16(31-4)14(8-12)30-3/h7-9,11H,5-6,10H2,1-4H3,(H,24,26)/b15-9-
InChIKeyZKVFVSQGRFZIJI-DHDCSXOGSA-N
XLogP2.83
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.47
LogP ≤ 52.83
H-Bond Donors ≤ 51
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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Related Compounds

2-(1,3-dioxoisoindol-2-yl)-N-[2-[(5E)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]propanamide
CID 6083734
N-[2-[(5Z)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-2-phenylpentanamide
CID 24680485
N-[2-[(5E)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-2-fluorobenzamide
CID 2397564
N-[2-[(5Z)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-3-phenylbutanamide
CID 24680483
N-[2-[(5Z)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-5-methylthiophene-2-carboxamide
CID 6214237
N-[2-[2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-2-phenylsulfanylacetamide
CID 3895936
(5Z)-3-(hydroxymethyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1240601
N-[2-[(5Z)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]pyridine-2-carboxamide
CID 2667608
(E)-N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 26895394
(E)-N-[2-[(5Z)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-3-(3-fluorophenyl)prop-2-enamide
CID 24680472
2-[2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethylazanium chloride
CID 73449644
3-(2-aminoethyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride
CID 53411496

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5Z)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-2-(2,2,2-trifluoroethoxy)propanamide?
The IUPAC name of N-[2-[(5Z)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-2-(2,2,2-trifluoroethoxy)propanamide (CID 43078187) is N-[2-[(5Z)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-2-(2,2,2-trifluoroethoxy)propanamide.
What is the SMILES notation for N-[2-[(5Z)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-2-(2,2,2-trifluoroethoxy)propanamide?
The canonical SMILES for N-[2-[(5Z)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-2-(2,2,2-trifluoroethoxy)propanamide is COc1cc(/C=C2\SC(=O)N(CCNC(=O)C(C)OCC(F)(F)F)C2=O)cc(OC)c1OC.
What is the InChIKey of N-[2-[(5Z)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-2-(2,2,2-trifluoroethoxy)propanamide?
The InChIKey is ZKVFVSQGRFZIJI-DHDCSXOGSA-N. The full InChI is InChI=1S/C20H23F3N2O7S/c1-11(32-10-20(21,22)23)17(26)24-5-6-25-18(27)15(33-19(25)28)9-12-7-13(29-2)16(31-4)14(8-12)30-3/h7-9,11H,5-6,10H2,1-4H3,(H,24,26)/b15-9-.
What are the key properties of N-[2-[(5Z)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-2-(2,2,2-trifluoroethoxy)propanamide?
N-[2-[(5Z)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-2-(2,2,2-trifluoroethoxy)propanamide has a molecular weight of 492.47 g/mol, XLogP of 2.83, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5Z)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-2-(2,2,2-trifluoroethoxy)propanamide is sourced from PubChem (CID 43078187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).