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

C21H19FN2O2S2 — CID 7559403

IUPACN-(3,4-dimethylphenyl)-3-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
SMILESCc1ccc(NC(=O)CCN2C(=O)/C(=C/c3ccccc3F)SC2=S)cc1C
InChIInChI=1S/C21H19FN2O2S2/c1-13-7-8-16(11-14(13)2)23-19(25)9-10-24-20(26)18(28-21(24)27)12-15-5-3-4-6-17(15)22/h3-8,11-12H,9-10H2,1-2H3,(H,23,25)/b18-12-
InChIKeyLULZPIBDVFTADR-PDGQHHTCSA-N
MW414.53 g/mol
LogP4.67
Rot. Bonds5

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

N-(3,4-dimethylphenyl)-3-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide (PubChem CID 7559403) has the molecular formula C21H19FN2O2S2 and a molecular weight of 414.53 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-3-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-3-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
PubChem CID7559403
Molecular FormulaC21H19FN2O2S2
Molecular Weight414.53 g/mol
Exact Mass414.09
IUPAC NameN-(3,4-dimethylphenyl)-3-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
SMILESCc1ccc(NC(=O)CCN2C(=O)/C(=C/c3ccccc3F)SC2=S)cc1C
InChIInChI=1S/C21H19FN2O2S2/c1-13-7-8-16(11-14(13)2)23-19(25)9-10-24-20(26)18(28-21(24)27)12-15-5-3-4-6-17(15)22/h3-8,11-12H,9-10H2,1-2H3,(H,23,25)/b18-12-
InChIKeyLULZPIBDVFTADR-PDGQHHTCSA-N
XLogP4.67
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

N-(4-acetylphenyl)-3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 4757208
5-[3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-2-hydroxybenzoic acid
CID 4757361
N-(1,3-benzodioxol-5-yl)-3-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 6202135
N-(3,4-dimethylphenyl)-3-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 6204194
4-[4-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid
CID 16630358
6-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)hexanamide
CID 16630886
N-(3,4-dimethylphenyl)-6-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]hexanamide
CID 4502692
2-[3-[(5E)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
CID 34886639
3-[(5E)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methylpiperazin-1-yl)propanamide
CID 6202158
N-(3,4-dimethylphenyl)-3-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]propanamide
CID 3137339
N'-[3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]benzohydrazide
CID 4757305
4-[3-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoylamino]-2-hydroxybenzoic acid
CID 6227048

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-3-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?
The IUPAC name of N-(3,4-dimethylphenyl)-3-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide (CID 7559403) is N-(3,4-dimethylphenyl)-3-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-3-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-3-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide is Cc1ccc(NC(=O)CCN2C(=O)/C(=C/c3ccccc3F)SC2=S)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-3-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?
The InChIKey is LULZPIBDVFTADR-PDGQHHTCSA-N. The full InChI is InChI=1S/C21H19FN2O2S2/c1-13-7-8-16(11-14(13)2)23-19(25)9-10-24-20(26)18(28-21(24)27)12-15-5-3-4-6-17(15)22/h3-8,11-12H,9-10H2,1-2H3,(H,23,25)/b18-12-.
What are the key properties of N-(3,4-dimethylphenyl)-3-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?
N-(3,4-dimethylphenyl)-3-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide has a molecular weight of 414.53 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-3-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide is sourced from PubChem (CID 7559403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).