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

C19H14ClFN2O3S — CID 26186601

IUPACN-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-chloro-4-fluorobenzamide
SMILESO=C(NCCN1C(=O)S/C(=C\c2ccccc2)C1=O)c1ccc(F)cc1Cl
InChIInChI=1S/C19H14ClFN2O3S/c20-15-11-13(21)6-7-14(15)17(24)22-8-9-23-18(25)16(27-19(23)26)10-12-4-2-1-3-5-12/h1-7,10-11H,8-9H2,(H,22,24)/b16-10-
InChIKeyQLWDORAZKAIHEK-YBEGLDIGSA-N
MW404.85 g/mol
LogP3.95
Rot. Bonds5

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

N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-chloro-4-fluorobenzamide (PubChem CID 26186601) has the molecular formula C19H14ClFN2O3S and a molecular weight of 404.85 g/mol. Its IUPAC name is N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-chloro-4-fluorobenzamide.

Molecular Properties

Compound NameN-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-chloro-4-fluorobenzamide
PubChem CID26186601
Molecular FormulaC19H14ClFN2O3S
Molecular Weight404.85 g/mol
Exact Mass404.04
IUPAC NameN-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-chloro-4-fluorobenzamide
SMILESO=C(NCCN1C(=O)S/C(=C\c2ccccc2)C1=O)c1ccc(F)cc1Cl
InChIInChI=1S/C19H14ClFN2O3S/c20-15-11-13(21)6-7-14(15)17(24)22-8-9-23-18(25)16(27-19(23)26)10-12-4-2-1-3-5-12/h1-7,10-11H,8-9H2,(H,22,24)/b16-10-
InChIKeyQLWDORAZKAIHEK-YBEGLDIGSA-N
XLogP3.95
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.85
LogP ≤ 53.95
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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Related Compounds

N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-chloro-4,5-difluorobenzamide
CID 3557415
N-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,5-difluorobenzamide
CID 43021562
N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2,3-dichlorobenzamide
CID 3469181
2-fluoro-N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 3515184
2-bromo-N-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-fluorobenzamide
CID 46555708
2,4-difluoro-N-[2-[5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 78567983
N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-3-chloro-4-hydroxybenzamide
CID 71904415
N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2-fluorophenyl)acetamide
CID 6041309
2-chloro-N-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 7945008
4-fluoro-N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 4812381
N-[(2S)-1-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-1-oxopropan-2-yl]-2-chlorobenzamide
CID 24539156
2-chloro-4,5-difluoro-N-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 3884895

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-chloro-4-fluorobenzamide?
The IUPAC name of N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-chloro-4-fluorobenzamide (CID 26186601) is N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-chloro-4-fluorobenzamide.
What is the SMILES notation for N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-chloro-4-fluorobenzamide?
The canonical SMILES for N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-chloro-4-fluorobenzamide is O=C(NCCN1C(=O)S/C(=C\c2ccccc2)C1=O)c1ccc(F)cc1Cl.
What is the InChIKey of N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-chloro-4-fluorobenzamide?
The InChIKey is QLWDORAZKAIHEK-YBEGLDIGSA-N. The full InChI is InChI=1S/C19H14ClFN2O3S/c20-15-11-13(21)6-7-14(15)17(24)22-8-9-23-18(25)16(27-19(23)26)10-12-4-2-1-3-5-12/h1-7,10-11H,8-9H2,(H,22,24)/b16-10-.
What are the key properties of N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-chloro-4-fluorobenzamide?
N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-chloro-4-fluorobenzamide has a molecular weight of 404.85 g/mol, XLogP of 3.95, 5 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-chloro-4-fluorobenzamide is sourced from PubChem (CID 26186601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).