N-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2,2,2-trifluoroethoxy)acetamide

C16H14ClF3N2O4S — CID 55719674

IUPACN-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2,2,2-trifluoroethoxy)acetamide
SMILESO=C(COCC(F)(F)F)NCCN1C(=O)S/C(=C/c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C16H14ClF3N2O4S/c17-11-3-1-10(2-4-11)7-12-14(24)22(15(25)27-12)6-5-21-13(23)8-26-9-16(18,19)20/h1-4,7H,5-6,8-9H2,(H,21,23)/b12-7+
InChIKeyRGGQZUDBIPWAKE-KPKJPENVSA-N
MW422.81 g/mol
LogP3.07
Rot. Bonds7

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

N-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2,2,2-trifluoroethoxy)acetamide (PubChem CID 55719674) has the molecular formula C16H14ClF3N2O4S and a molecular weight of 422.81 g/mol. Its IUPAC name is N-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2,2,2-trifluoroethoxy)acetamide.

Molecular Properties

Compound NameN-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2,2,2-trifluoroethoxy)acetamide
PubChem CID55719674
Molecular FormulaC16H14ClF3N2O4S
Molecular Weight422.81 g/mol
Exact Mass422.03
IUPAC NameN-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2,2,2-trifluoroethoxy)acetamide
SMILESO=C(COCC(F)(F)F)NCCN1C(=O)S/C(=C/c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C16H14ClF3N2O4S/c17-11-3-1-10(2-4-11)7-12-14(24)22(15(25)27-12)6-5-21-13(23)8-26-9-16(18,19)20/h1-4,7H,5-6,8-9H2,(H,21,23)/b12-7+
InChIKeyRGGQZUDBIPWAKE-KPKJPENVSA-N
XLogP3.07
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.81
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-chlorophenyl)-N-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
CID 26186717
N-[2-[5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(4-fluorophenyl)acetamide
CID 76858773
N-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-methylbutanamide
CID 51330539
N-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-methylpropanamide
CID 26186691
N-[2-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl]-4-fluorobenzamide
CID 43021566
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-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide
CID 55338156
N-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,5-difluorobenzamide
CID 43021562
N-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2,3,4-trimethoxyphenyl)acetamide
CID 27616057
N-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-6-oxo-1H-pyridazine-3-carboxamide
CID 2562095
2-(2-chlorophenoxy)-N-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
CID 4812554
N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-[(4-chlorophenyl)sulfonyl-methylamino]acetamide
CID 2124401

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]-2-(2,2,2-trifluoroethoxy)acetamide?
The IUPAC name of N-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2,2,2-trifluoroethoxy)acetamide (CID 55719674) is N-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2,2,2-trifluoroethoxy)acetamide.
What is the SMILES notation for N-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2,2,2-trifluoroethoxy)acetamide?
The canonical SMILES for N-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2,2,2-trifluoroethoxy)acetamide is O=C(COCC(F)(F)F)NCCN1C(=O)S/C(=C/c2ccc(Cl)cc2)C1=O.
What is the InChIKey of N-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2,2,2-trifluoroethoxy)acetamide?
The InChIKey is RGGQZUDBIPWAKE-KPKJPENVSA-N. The full InChI is InChI=1S/C16H14ClF3N2O4S/c17-11-3-1-10(2-4-11)7-12-14(24)22(15(25)27-12)6-5-21-13(23)8-26-9-16(18,19)20/h1-4,7H,5-6,8-9H2,(H,21,23)/b12-7+.
What are the key properties of N-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2,2,2-trifluoroethoxy)acetamide?
N-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2,2,2-trifluoroethoxy)acetamide has a molecular weight of 422.81 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 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]-2-(2,2,2-trifluoroethoxy)acetamide is sourced from PubChem (CID 55719674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).