N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(4-methylphenyl)sulfanylacetamide

C21H19FN2O3S2 — CID 24577465

IUPACN-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(4-methylphenyl)sulfanylacetamide
SMILESCc1ccc(SCC(=O)NCCN2C(=O)S/C(=C\c3ccccc3F)C2=O)cc1
InChIInChI=1S/C21H19FN2O3S2/c1-14-6-8-16(9-7-14)28-13-19(25)23-10-11-24-20(26)18(29-21(24)27)12-15-4-2-3-5-17(15)22/h2-9,12H,10-11,13H2,1H3,(H,23,25)/b18-12-
InChIKeyYFWFGBWJFDPDRN-PDGQHHTCSA-N
MW430.53 g/mol
LogP4.08
Rot. Bonds7

About N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(4-methylphenyl)sulfanylacetamide

N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(4-methylphenyl)sulfanylacetamide (PubChem CID 24577465) has the molecular formula C21H19FN2O3S2 and a molecular weight of 430.53 g/mol. Its IUPAC name is N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(4-methylphenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(4-methylphenyl)sulfanylacetamide
PubChem CID24577465
Molecular FormulaC21H19FN2O3S2
Molecular Weight430.53 g/mol
Exact Mass430.08
IUPAC NameN-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(4-methylphenyl)sulfanylacetamide
SMILESCc1ccc(SCC(=O)NCCN2C(=O)S/C(=C\c3ccccc3F)C2=O)cc1
InChIInChI=1S/C21H19FN2O3S2/c1-14-6-8-16(9-7-14)28-13-19(25)23-10-11-24-20(26)18(29-21(24)27)12-15-4-2-3-5-17(15)22/h2-9,12H,10-11,13H2,1H3,(H,23,25)/b18-12-
InChIKeyYFWFGBWJFDPDRN-PDGQHHTCSA-N
XLogP4.08
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 54.08
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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Frequently Asked Questions

What is the IUPAC name of N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(4-methylphenyl)sulfanylacetamide?
The IUPAC name of N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(4-methylphenyl)sulfanylacetamide (CID 24577465) is N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(4-methylphenyl)sulfanylacetamide.
What is the SMILES notation for N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(4-methylphenyl)sulfanylacetamide?
The canonical SMILES for N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(4-methylphenyl)sulfanylacetamide is Cc1ccc(SCC(=O)NCCN2C(=O)S/C(=C\c3ccccc3F)C2=O)cc1.
What is the InChIKey of N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(4-methylphenyl)sulfanylacetamide?
The InChIKey is YFWFGBWJFDPDRN-PDGQHHTCSA-N. The full InChI is InChI=1S/C21H19FN2O3S2/c1-14-6-8-16(9-7-14)28-13-19(25)23-10-11-24-20(26)18(29-21(24)27)12-15-4-2-3-5-17(15)22/h2-9,12H,10-11,13H2,1H3,(H,23,25)/b18-12-.
What are the key properties of N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(4-methylphenyl)sulfanylacetamide?
N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(4-methylphenyl)sulfanylacetamide has a molecular weight of 430.53 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(4-methylphenyl)sulfanylacetamide is sourced from PubChem (CID 24577465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).