methyl (2S)-2-[(5E)-5-[[1-(2,4-dimethylphenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate

C20H20N2O4S — CID 126111057

IUPACmethyl (2S)-2-[(5E)-5-[[1-(2,4-dimethylphenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
SMILESCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2cccn2-c2ccc(C)cc2C)C1=O
InChIInChI=1S/C20H20N2O4S/c1-12-7-8-16(13(2)10-12)21-9-5-6-15(21)11-17-18(23)22(20(25)27-17)14(3)19(24)26-4/h5-11,14H,1-4H3/b17-11+/t14-/m0/s1
InChIKeyFEYYAOINBNLPBM-MPMPPSQCSA-N
MW384.46 g/mol
LogP3.69
Rot. Bonds4

About methyl (2S)-2-[(5E)-5-[[1-(2,4-dimethylphenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate

methyl (2S)-2-[(5E)-5-[[1-(2,4-dimethylphenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate (PubChem CID 126111057) has the molecular formula C20H20N2O4S and a molecular weight of 384.46 g/mol. Its IUPAC name is methyl (2S)-2-[(5E)-5-[[1-(2,4-dimethylphenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(5E)-5-[[1-(2,4-dimethylphenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
PubChem CID126111057
Molecular FormulaC20H20N2O4S
Molecular Weight384.46 g/mol
Exact Mass384.11
IUPAC Namemethyl (2S)-2-[(5E)-5-[[1-(2,4-dimethylphenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
SMILESCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2cccn2-c2ccc(C)cc2C)C1=O
InChIInChI=1S/C20H20N2O4S/c1-12-7-8-16(13(2)10-12)21-9-5-6-15(21)11-17-18(23)22(20(25)27-17)14(3)19(24)26-4/h5-11,14H,1-4H3/b17-11+/t14-/m0/s1
InChIKeyFEYYAOINBNLPBM-MPMPPSQCSA-N
XLogP3.69
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.69
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 2-[(5E)-5-[[1-(3-methylphenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 11837005
(5E)-5-[[1-(2,4-dimethylphenyl)pyrrol-2-yl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 126051513
(5Z)-5-[[1-(2,4-dimethylphenyl)pyrrol-2-yl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 6103588
(5E)-3-[(4-chlorophenyl)methyl]-5-[[1-(2,4-dimethylphenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126240594
ethyl (2S)-2-[(5Z)-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 2301358
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)-2,4-dioxo-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-3-yl]propanoate
CID 126112692
ethyl 2-[(5Z)-5-[[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 6509627
methyl 2-[5-[(4-ethylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 5225448
methyl (2R)-2-[(5E)-5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 7322278
ethyl (2R)-2-[(5E)-2,4-dioxo-5-[(2,4,6-trimethylphenyl)methylidene]-1,3-thiazolidin-3-yl]propanoate
CID 126016075
methyl 2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 3937394

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(5E)-5-[[1-(2,4-dimethylphenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
The IUPAC name of methyl (2S)-2-[(5E)-5-[[1-(2,4-dimethylphenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate (CID 126111057) is methyl (2S)-2-[(5E)-5-[[1-(2,4-dimethylphenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate.
What is the SMILES notation for methyl (2S)-2-[(5E)-5-[[1-(2,4-dimethylphenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
The canonical SMILES for methyl (2S)-2-[(5E)-5-[[1-(2,4-dimethylphenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate is COC(=O)[C@H](C)N1C(=O)S/C(=C/c2cccn2-c2ccc(C)cc2C)C1=O.
What is the InChIKey of methyl (2S)-2-[(5E)-5-[[1-(2,4-dimethylphenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
The InChIKey is FEYYAOINBNLPBM-MPMPPSQCSA-N. The full InChI is InChI=1S/C20H20N2O4S/c1-12-7-8-16(13(2)10-12)21-9-5-6-15(21)11-17-18(23)22(20(25)27-17)14(3)19(24)26-4/h5-11,14H,1-4H3/b17-11+/t14-/m0/s1.
What are the key properties of methyl (2S)-2-[(5E)-5-[[1-(2,4-dimethylphenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
methyl (2S)-2-[(5E)-5-[[1-(2,4-dimethylphenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate has a molecular weight of 384.46 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(5E)-5-[[1-(2,4-dimethylphenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate is sourced from PubChem (CID 126111057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).