N-[2-(3,4-dihydroxyphenyl)ethyl]-3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide

C21H19FN2O4S2 — CID 4897606

IUPACN-[2-(3,4-dihydroxyphenyl)ethyl]-3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
SMILESO=C(CCN1C(=O)C(=Cc2ccccc2F)SC1=S)NCCc1ccc(O)c(O)c1
InChIInChI=1S/C21H19FN2O4S2/c22-15-4-2-1-3-14(15)12-18-20(28)24(21(29)30-18)10-8-19(27)23-9-7-13-5-6-16(25)17(26)11-13/h1-6,11-12,25-26H,7-10H2,(H,23,27)
InChIKeyLOQGMCRIUFREGS-UHFFFAOYSA-N
MW446.53 g/mol
LogP3.19
Rot. Bonds7

About N-[2-(3,4-dihydroxyphenyl)ethyl]-3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide

N-[2-(3,4-dihydroxyphenyl)ethyl]-3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide (PubChem CID 4897606) has the molecular formula C21H19FN2O4S2 and a molecular weight of 446.53 g/mol. Its IUPAC name is N-[2-(3,4-dihydroxyphenyl)ethyl]-3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydroxyphenyl)ethyl]-3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
PubChem CID4897606
Molecular FormulaC21H19FN2O4S2
Molecular Weight446.53 g/mol
Exact Mass446.08
IUPAC NameN-[2-(3,4-dihydroxyphenyl)ethyl]-3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
SMILESO=C(CCN1C(=O)C(=Cc2ccccc2F)SC1=S)NCCc1ccc(O)c(O)c1
InChIInChI=1S/C21H19FN2O4S2/c22-15-4-2-1-3-14(15)12-18-20(28)24(21(29)30-18)10-8-19(27)23-9-7-13-5-6-16(25)17(26)11-13/h1-6,11-12,25-26H,7-10H2,(H,23,27)
InChIKeyLOQGMCRIUFREGS-UHFFFAOYSA-N
XLogP3.19
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N'-[3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-2-hydroxybenzohydrazide
CID 4757308
5-[3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-2-hydroxybenzoic acid
CID 4757361
N'-[3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]benzohydrazide
CID 4757305
N-(3,4-dimethylphenyl)-3-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 7559403
2-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(3,4-dihydroxyphenyl)ethyl]acetamide
CID 4972245
N-[2-(3,4-dihydroxyphenyl)ethyl]-3-[5-[(1-methylpyrrol-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide
CID 4973687
3-[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(4-hydroxyphenyl)ethyl]propanamide
CID 6389596
3-[(5E)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methylpiperazin-1-yl)propanamide
CID 6202158
3-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxy-4-nitrophenyl)propanamide
CID 6202109
2-[3-[(5E)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
CID 34886639
2-bromo-N'-[3-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]benzohydrazide
CID 6202199
N-(4-acetylphenyl)-3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 4757208

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydroxyphenyl)ethyl]-3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?
The IUPAC name of N-[2-(3,4-dihydroxyphenyl)ethyl]-3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide (CID 4897606) is N-[2-(3,4-dihydroxyphenyl)ethyl]-3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide.
What is the SMILES notation for N-[2-(3,4-dihydroxyphenyl)ethyl]-3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?
The canonical SMILES for N-[2-(3,4-dihydroxyphenyl)ethyl]-3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide is O=C(CCN1C(=O)C(=Cc2ccccc2F)SC1=S)NCCc1ccc(O)c(O)c1.
What is the InChIKey of N-[2-(3,4-dihydroxyphenyl)ethyl]-3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?
The InChIKey is LOQGMCRIUFREGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O4S2/c22-15-4-2-1-3-14(15)12-18-20(28)24(21(29)30-18)10-8-19(27)23-9-7-13-5-6-16(25)17(26)11-13/h1-6,11-12,25-26H,7-10H2,(H,23,27).
What are the key properties of N-[2-(3,4-dihydroxyphenyl)ethyl]-3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?
N-[2-(3,4-dihydroxyphenyl)ethyl]-3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide has a molecular weight of 446.53 g/mol, XLogP of 3.19, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydroxyphenyl)ethyl]-3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide is sourced from PubChem (CID 4897606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).