2-[1-(2-chlorophenyl)ethylamino]-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide

C22H21ClFN3O3S — CID 55354195

IUPAC2-[1-(2-chlorophenyl)ethylamino]-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
SMILESCC(NCC(=O)NCCN1C(=O)S/C(=C\c2ccccc2F)C1=O)c1ccccc1Cl
InChIInChI=1S/C22H21ClFN3O3S/c1-14(16-7-3-4-8-17(16)23)26-13-20(28)25-10-11-27-21(29)19(31-22(27)30)12-15-6-2-5-9-18(15)24/h2-9,12,14,26H,10-11,13H2,1H3,(H,25,28)/b19-12-
InChIKeyLWZVAKPJCRCKHV-UNOMPAQXSA-N
MW461.95 g/mol
LogP3.98
Rot. Bonds8

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

2-[1-(2-chlorophenyl)ethylamino]-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide (PubChem CID 55354195) has the molecular formula C22H21ClFN3O3S and a molecular weight of 461.95 g/mol. Its IUPAC name is 2-[1-(2-chlorophenyl)ethylamino]-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide.

Molecular Properties

Compound Name2-[1-(2-chlorophenyl)ethylamino]-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
PubChem CID55354195
Molecular FormulaC22H21ClFN3O3S
Molecular Weight461.95 g/mol
Exact Mass461.10
IUPAC Name2-[1-(2-chlorophenyl)ethylamino]-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
SMILESCC(NCC(=O)NCCN1C(=O)S/C(=C\c2ccccc2F)C1=O)c1ccccc1Cl
InChIInChI=1S/C22H21ClFN3O3S/c1-14(16-7-3-4-8-17(16)23)26-13-20(28)25-10-11-27-21(29)19(31-22(27)30)12-15-6-2-5-9-18(15)24/h2-9,12,14,26H,10-11,13H2,1H3,(H,25,28)/b19-12-
InChIKeyLWZVAKPJCRCKHV-UNOMPAQXSA-N
XLogP3.98
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.95
LogP ≤ 53.98
H-Bond Donors ≤ 52
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

N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3,3-dimethylbutanamide
CID 8912881
N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 18777107
N-[2-[5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,2-dimethylpropanamide
CID 74489233
N-[2-[5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-phenylpentanamide
CID 72686550
2-(2-bromophenyl)-N-[2-[5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
CID 72687039
N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-methylbenzamide
CID 8912869
1-butyl-3-[2-[5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]urea
CID 3939257
2-(2-chlorophenyl)-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]cyclopropane-1-carboxamide
CID 55475083
2,4-difluoro-N-[2-[5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 78567983
N-[2-[2-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl]-3-fluorobenzamide
CID 24538672
N-[2-[5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-phenoxybutanamide
CID 4796729
N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-iodobenzamide
CID 29176375

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-chlorophenyl)ethylamino]-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide?
The IUPAC name of 2-[1-(2-chlorophenyl)ethylamino]-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide (CID 55354195) is 2-[1-(2-chlorophenyl)ethylamino]-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide.
What is the SMILES notation for 2-[1-(2-chlorophenyl)ethylamino]-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide?
The canonical SMILES for 2-[1-(2-chlorophenyl)ethylamino]-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide is CC(NCC(=O)NCCN1C(=O)S/C(=C\c2ccccc2F)C1=O)c1ccccc1Cl.
What is the InChIKey of 2-[1-(2-chlorophenyl)ethylamino]-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide?
The InChIKey is LWZVAKPJCRCKHV-UNOMPAQXSA-N. The full InChI is InChI=1S/C22H21ClFN3O3S/c1-14(16-7-3-4-8-17(16)23)26-13-20(28)25-10-11-27-21(29)19(31-22(27)30)12-15-6-2-5-9-18(15)24/h2-9,12,14,26H,10-11,13H2,1H3,(H,25,28)/b19-12-.
What are the key properties of 2-[1-(2-chlorophenyl)ethylamino]-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide?
2-[1-(2-chlorophenyl)ethylamino]-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide has a molecular weight of 461.95 g/mol, XLogP of 3.98, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-chlorophenyl)ethylamino]-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide is sourced from PubChem (CID 55354195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).