3-(4-chlorothiophen-2-yl)-N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide

C19H16ClFN2O3S2 — CID 72694003

IUPAC3-(4-chlorothiophen-2-yl)-N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide
SMILESO=C(CCc1cc(Cl)cs1)NCCN1C(=O)SC(=Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C19H16ClFN2O3S2/c20-13-10-15(27-11-13)5-6-17(24)22-7-8-23-18(25)16(28-19(23)26)9-12-1-3-14(21)4-2-12/h1-4,9-11H,5-8H2,(H,22,24)
InChIKeyISQIVKJEUSRURI-UHFFFAOYSA-N
MW438.93 g/mol
LogP4.33
Rot. Bonds7

About 3-(4-chlorothiophen-2-yl)-N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide

3-(4-chlorothiophen-2-yl)-N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide (PubChem CID 72694003) has the molecular formula C19H16ClFN2O3S2 and a molecular weight of 438.93 g/mol. Its IUPAC name is 3-(4-chlorothiophen-2-yl)-N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide.

Molecular Properties

Compound Name3-(4-chlorothiophen-2-yl)-N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide
PubChem CID72694003
Molecular FormulaC19H16ClFN2O3S2
Molecular Weight438.93 g/mol
Exact Mass438.03
IUPAC Name3-(4-chlorothiophen-2-yl)-N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide
SMILESO=C(CCc1cc(Cl)cs1)NCCN1C(=O)SC(=Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C19H16ClFN2O3S2/c20-13-10-15(27-11-13)5-6-17(24)22-7-8-23-18(25)16(28-19(23)26)9-12-1-3-14(21)4-2-12/h1-4,9-11H,5-8H2,(H,22,24)
InChIKeyISQIVKJEUSRURI-UHFFFAOYSA-N
XLogP4.33
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.93
LogP ≤ 54.33
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

N-[2-[5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(4-fluorophenyl)acetamide
CID 76858773
N-[2-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl]-4-fluorobenzamide
CID 43021566
N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-thiophen-2-ylacetamide
CID 8502754
2-(3-fluorophenyl)-N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
CID 8502731
N-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,5-difluorobenzamide
CID 43021562
4-fluoro-N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 4812381
N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetamide
CID 4809346
N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(3-fluorophenyl)propanamide
CID 41498551
2-(4-chlorophenyl)-N-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
CID 26186717
N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 30790584
3-(2,5-dioxoimidazolidin-4-yl)-N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide
CID 42940731
N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanamide
CID 16593456

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorothiophen-2-yl)-N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide?
The IUPAC name of 3-(4-chlorothiophen-2-yl)-N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide (CID 72694003) is 3-(4-chlorothiophen-2-yl)-N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide.
What is the SMILES notation for 3-(4-chlorothiophen-2-yl)-N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide?
The canonical SMILES for 3-(4-chlorothiophen-2-yl)-N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide is O=C(CCc1cc(Cl)cs1)NCCN1C(=O)SC(=Cc2ccc(F)cc2)C1=O.
What is the InChIKey of 3-(4-chlorothiophen-2-yl)-N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide?
The InChIKey is ISQIVKJEUSRURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFN2O3S2/c20-13-10-15(27-11-13)5-6-17(24)22-7-8-23-18(25)16(28-19(23)26)9-12-1-3-14(21)4-2-12/h1-4,9-11H,5-8H2,(H,22,24).
What are the key properties of 3-(4-chlorothiophen-2-yl)-N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide?
3-(4-chlorothiophen-2-yl)-N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide has a molecular weight of 438.93 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorothiophen-2-yl)-N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide is sourced from PubChem (CID 72694003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).