propan-2-yl 2-[2,4-dioxo-5-[(2-phenylsulfanylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetate

C21H19NO4S2 — CID 1228003

IUPACpropan-2-yl 2-[2,4-dioxo-5-[(2-phenylsulfanylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetate
SMILESCC(C)OC(=O)CN1C(=O)SC(=Cc2ccccc2Sc2ccccc2)C1=O
InChIInChI=1S/C21H19NO4S2/c1-14(2)26-19(23)13-22-20(24)18(28-21(22)25)12-15-8-6-7-11-17(15)27-16-9-4-3-5-10-16/h3-12,14H,13H2,1-2H3
InChIKeyKFZUGIMQWNOJOW-UHFFFAOYSA-N
MW413.52 g/mol
LogP4.83
Rot. Bonds6

About propan-2-yl 2-[2,4-dioxo-5-[(2-phenylsulfanylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetate

propan-2-yl 2-[2,4-dioxo-5-[(2-phenylsulfanylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetate (PubChem CID 1228003) has the molecular formula C21H19NO4S2 and a molecular weight of 413.52 g/mol. Its IUPAC name is propan-2-yl 2-[2,4-dioxo-5-[(2-phenylsulfanylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[2,4-dioxo-5-[(2-phenylsulfanylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetate
PubChem CID1228003
Molecular FormulaC21H19NO4S2
Molecular Weight413.52 g/mol
Exact Mass413.08
IUPAC Namepropan-2-yl 2-[2,4-dioxo-5-[(2-phenylsulfanylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetate
SMILESCC(C)OC(=O)CN1C(=O)SC(=Cc2ccccc2Sc2ccccc2)C1=O
InChIInChI=1S/C21H19NO4S2/c1-14(2)26-19(23)13-22-20(24)18(28-21(22)25)12-15-8-6-7-11-17(15)27-16-9-4-3-5-10-16/h3-12,14H,13H2,1-2H3
InChIKeyKFZUGIMQWNOJOW-UHFFFAOYSA-N
XLogP4.83
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

2-[(5Z)-2,4-dioxo-5-[(2-phenylsulfanylphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
CID 126242549
propan-2-yl 2-[(5E)-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126101691
methyl 2-[2,4-dioxo-5-[(2-phenylsulfanylphenyl)methylidene]-1,3-thiazolidin-3-yl]propanoate
CID 2940450
propan-2-yl 2-[5-[(3-iodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 4038084
propan-2-yl 2-[(5E)-2,4-dioxo-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazolidin-3-yl]acetate
CID 5455300
2-[2-[[3-(2-butan-2-yloxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 71951839
propan-2-yl 2-[(5E)-5-[(3-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124642153
[(2S)-butan-2-yl] 2-[(5Z)-5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126350254
propan-2-yl 2-[(5E)-5-(furan-3-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126100802
propan-2-yl 2-[(5E)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 1228040
propan-2-yl 2-[(5E)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124641859
propan-2-yl 2-[(5E)-5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126094624

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[2,4-dioxo-5-[(2-phenylsulfanylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of propan-2-yl 2-[2,4-dioxo-5-[(2-phenylsulfanylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetate (CID 1228003) is propan-2-yl 2-[2,4-dioxo-5-[(2-phenylsulfanylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for propan-2-yl 2-[2,4-dioxo-5-[(2-phenylsulfanylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for propan-2-yl 2-[2,4-dioxo-5-[(2-phenylsulfanylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetate is CC(C)OC(=O)CN1C(=O)SC(=Cc2ccccc2Sc2ccccc2)C1=O.
What is the InChIKey of propan-2-yl 2-[2,4-dioxo-5-[(2-phenylsulfanylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetate?
The InChIKey is KFZUGIMQWNOJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO4S2/c1-14(2)26-19(23)13-22-20(24)18(28-21(22)25)12-15-8-6-7-11-17(15)27-16-9-4-3-5-10-16/h3-12,14H,13H2,1-2H3.
What are the key properties of propan-2-yl 2-[2,4-dioxo-5-[(2-phenylsulfanylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetate?
propan-2-yl 2-[2,4-dioxo-5-[(2-phenylsulfanylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetate has a molecular weight of 413.52 g/mol, XLogP of 4.83, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[2,4-dioxo-5-[(2-phenylsulfanylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 1228003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).