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

C20H17NO4S2 — CID 2940450

IUPACmethyl 2-[2,4-dioxo-5-[(2-phenylsulfanylphenyl)methylidene]-1,3-thiazolidin-3-yl]propanoate
SMILESCOC(=O)C(C)N1C(=O)SC(=Cc2ccccc2Sc2ccccc2)C1=O
InChIInChI=1S/C20H17NO4S2/c1-13(19(23)25-2)21-18(22)17(27-20(21)24)12-14-8-6-7-11-16(14)26-15-9-4-3-5-10-15/h3-13H,1-2H3
InChIKeyKEWDTAQBRSTECB-UHFFFAOYSA-N
MW399.49 g/mol
LogP4.44
Rot. Bonds5

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

methyl 2-[2,4-dioxo-5-[(2-phenylsulfanylphenyl)methylidene]-1,3-thiazolidin-3-yl]propanoate (PubChem CID 2940450) has the molecular formula C20H17NO4S2 and a molecular weight of 399.49 g/mol. Its IUPAC name is methyl 2-[2,4-dioxo-5-[(2-phenylsulfanylphenyl)methylidene]-1,3-thiazolidin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-[2,4-dioxo-5-[(2-phenylsulfanylphenyl)methylidene]-1,3-thiazolidin-3-yl]propanoate
PubChem CID2940450
Molecular FormulaC20H17NO4S2
Molecular Weight399.49 g/mol
Exact Mass399.06
IUPAC Namemethyl 2-[2,4-dioxo-5-[(2-phenylsulfanylphenyl)methylidene]-1,3-thiazolidin-3-yl]propanoate
SMILESCOC(=O)C(C)N1C(=O)SC(=Cc2ccccc2Sc2ccccc2)C1=O
InChIInChI=1S/C20H17NO4S2/c1-13(19(23)25-2)21-18(22)17(27-20(21)24)12-14-8-6-7-11-16(14)26-15-9-4-3-5-10-15/h3-13H,1-2H3
InChIKeyKEWDTAQBRSTECB-UHFFFAOYSA-N
XLogP4.44
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.44
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

methyl (2R)-2-[(5E)-5-[(2-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126102518
propan-2-yl 2-[2,4-dioxo-5-[(2-phenylsulfanylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetate
CID 1228003
methyl (2R)-2-[(5E)-5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126107868
methyl 2-[(5Z)-2,4-dioxo-5-[(1-phenylpyrrol-3-yl)methylidene]-1,3-thiazolidin-3-yl]propanoate
CID 50855016
2-[(5Z)-2,4-dioxo-5-[(2-phenylsulfanylphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
CID 126242549
methyl (2R)-2-[(5E)-5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 7322278
methyl (2S)-2-[(5E)-5-[(4-methoxy-2-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 1210464
methyl (2S)-2-[(5E)-5-[(2,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126076856
methyl 2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 3937394
methyl (2S)-2-[(5E)-2,4-dioxo-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-3-yl]propanoate
CID 126112692
methyl 2-[(5E)-5-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 6381294
methyl 2-[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 6536291

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2,4-dioxo-5-[(2-phenylsulfanylphenyl)methylidene]-1,3-thiazolidin-3-yl]propanoate?
The IUPAC name of methyl 2-[2,4-dioxo-5-[(2-phenylsulfanylphenyl)methylidene]-1,3-thiazolidin-3-yl]propanoate (CID 2940450) is methyl 2-[2,4-dioxo-5-[(2-phenylsulfanylphenyl)methylidene]-1,3-thiazolidin-3-yl]propanoate.
What is the SMILES notation for methyl 2-[2,4-dioxo-5-[(2-phenylsulfanylphenyl)methylidene]-1,3-thiazolidin-3-yl]propanoate?
The canonical SMILES for methyl 2-[2,4-dioxo-5-[(2-phenylsulfanylphenyl)methylidene]-1,3-thiazolidin-3-yl]propanoate is COC(=O)C(C)N1C(=O)SC(=Cc2ccccc2Sc2ccccc2)C1=O.
What is the InChIKey of methyl 2-[2,4-dioxo-5-[(2-phenylsulfanylphenyl)methylidene]-1,3-thiazolidin-3-yl]propanoate?
The InChIKey is KEWDTAQBRSTECB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO4S2/c1-13(19(23)25-2)21-18(22)17(27-20(21)24)12-14-8-6-7-11-16(14)26-15-9-4-3-5-10-15/h3-13H,1-2H3.
What are the key properties of methyl 2-[2,4-dioxo-5-[(2-phenylsulfanylphenyl)methylidene]-1,3-thiazolidin-3-yl]propanoate?
methyl 2-[2,4-dioxo-5-[(2-phenylsulfanylphenyl)methylidene]-1,3-thiazolidin-3-yl]propanoate has a molecular weight of 399.49 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2,4-dioxo-5-[(2-phenylsulfanylphenyl)methylidene]-1,3-thiazolidin-3-yl]propanoate is sourced from PubChem (CID 2940450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).