N-(4-chlorophenyl)-2-[(5Z)-5-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-methylacetamide

C20H16ClFN2O4S2 — CID 155194258

IUPACN-(4-chlorophenyl)-2-[(5Z)-5-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-methylacetamide
SMILESCOc1cc(/C=C2\SC(=S)N(CC(=O)N(C)c3ccc(Cl)cc3)C2=O)cc(F)c1O
InChIInChI=1S/C20H16ClFN2O4S2/c1-23(13-5-3-12(21)4-6-13)17(25)10-24-19(27)16(30-20(24)29)9-11-7-14(22)18(26)15(8-11)28-2/h3-9,26H,10H2,1-2H3/b16-9-
InChIKeyIQLKMQRREUIBQS-SXGWCWSVSA-N
MW466.94 g/mol
LogP4.06
Rot. Bonds5

About N-(4-chlorophenyl)-2-[(5Z)-5-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-methylacetamide

N-(4-chlorophenyl)-2-[(5Z)-5-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-methylacetamide (PubChem CID 155194258) has the molecular formula C20H16ClFN2O4S2 and a molecular weight of 466.94 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[(5Z)-5-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[(5Z)-5-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-methylacetamide
PubChem CID155194258
Molecular FormulaC20H16ClFN2O4S2
Molecular Weight466.94 g/mol
Exact Mass466.02
IUPAC NameN-(4-chlorophenyl)-2-[(5Z)-5-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-methylacetamide
SMILESCOc1cc(/C=C2\SC(=S)N(CC(=O)N(C)c3ccc(Cl)cc3)C2=O)cc(F)c1O
InChIInChI=1S/C20H16ClFN2O4S2/c1-23(13-5-3-12(21)4-6-13)17(25)10-24-19(27)16(30-20(24)29)9-11-7-14(22)18(26)15(8-11)28-2/h3-9,26H,10H2,1-2H3/b16-9-
InChIKeyIQLKMQRREUIBQS-SXGWCWSVSA-N
XLogP4.06
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.94
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[(5Z)-5-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-methylacetamide?
The IUPAC name of N-(4-chlorophenyl)-2-[(5Z)-5-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-methylacetamide (CID 155194258) is N-(4-chlorophenyl)-2-[(5Z)-5-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-methylacetamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-[(5Z)-5-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-methylacetamide?
The canonical SMILES for N-(4-chlorophenyl)-2-[(5Z)-5-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-methylacetamide is COc1cc(/C=C2\SC(=S)N(CC(=O)N(C)c3ccc(Cl)cc3)C2=O)cc(F)c1O.
What is the InChIKey of N-(4-chlorophenyl)-2-[(5Z)-5-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-methylacetamide?
The InChIKey is IQLKMQRREUIBQS-SXGWCWSVSA-N. The full InChI is InChI=1S/C20H16ClFN2O4S2/c1-23(13-5-3-12(21)4-6-13)17(25)10-24-19(27)16(30-20(24)29)9-11-7-14(22)18(26)15(8-11)28-2/h3-9,26H,10H2,1-2H3/b16-9-.
What are the key properties of N-(4-chlorophenyl)-2-[(5Z)-5-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-methylacetamide?
N-(4-chlorophenyl)-2-[(5Z)-5-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-methylacetamide has a molecular weight of 466.94 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-[(5Z)-5-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-methylacetamide is sourced from PubChem (CID 155194258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).