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

C18H16N2O4S — CID 50855016

IUPACmethyl 2-[(5Z)-2,4-dioxo-5-[(1-phenylpyrrol-3-yl)methylidene]-1,3-thiazolidin-3-yl]propanoate
SMILESCOC(=O)C(C)N1C(=O)S/C(=C\c2ccn(-c3ccccc3)c2)C1=O
InChIInChI=1S/C18H16N2O4S/c1-12(17(22)24-2)20-16(21)15(25-18(20)23)10-13-8-9-19(11-13)14-6-4-3-5-7-14/h3-12H,1-2H3/b15-10-
InChIKeyKKKJQGPWAXYZDU-GDNBJRDFSA-N
MW356.40 g/mol
LogP3.08
Rot. Bonds4

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

methyl 2-[(5Z)-2,4-dioxo-5-[(1-phenylpyrrol-3-yl)methylidene]-1,3-thiazolidin-3-yl]propanoate (PubChem CID 50855016) has the molecular formula C18H16N2O4S and a molecular weight of 356.40 g/mol. Its IUPAC name is methyl 2-[(5Z)-2,4-dioxo-5-[(1-phenylpyrrol-3-yl)methylidene]-1,3-thiazolidin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-[(5Z)-2,4-dioxo-5-[(1-phenylpyrrol-3-yl)methylidene]-1,3-thiazolidin-3-yl]propanoate
PubChem CID50855016
Molecular FormulaC18H16N2O4S
Molecular Weight356.40 g/mol
Exact Mass356.08
IUPAC Namemethyl 2-[(5Z)-2,4-dioxo-5-[(1-phenylpyrrol-3-yl)methylidene]-1,3-thiazolidin-3-yl]propanoate
SMILESCOC(=O)C(C)N1C(=O)S/C(=C\c2ccn(-c3ccccc3)c2)C1=O
InChIInChI=1S/C18H16N2O4S/c1-12(17(22)24-2)20-16(21)15(25-18(20)23)10-13-8-9-19(11-13)14-6-4-3-5-7-14/h3-12H,1-2H3/b15-10-
InChIKeyKKKJQGPWAXYZDU-GDNBJRDFSA-N
XLogP3.08
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 53.08
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-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 3937394
methyl 2-[5-[(4-ethylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 5225448
methyl (2S)-2-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 124674993
methyl 2-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 12064283
methyl (2R)-2-[(5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 5453252
methyl (2S)-2-[(5E)-5-[(3-bromo-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126097680
methyl 2-[2,4-dioxo-5-[(2-phenylsulfanylphenyl)methylidene]-1,3-thiazolidin-3-yl]propanoate
CID 2940450
methyl (2S)-2-[(5E)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126073966
methyl 2-[(5E)-5-[[1-(3-methylphenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 11837005
methyl 2-[5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 85433484
(5E)-3-but-3-en-2-yl-5-[[1-(4-methoxyphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 50855770
methyl (2R)-2-[(5E)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 2190692

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5Z)-2,4-dioxo-5-[(1-phenylpyrrol-3-yl)methylidene]-1,3-thiazolidin-3-yl]propanoate?
The IUPAC name of methyl 2-[(5Z)-2,4-dioxo-5-[(1-phenylpyrrol-3-yl)methylidene]-1,3-thiazolidin-3-yl]propanoate (CID 50855016) is methyl 2-[(5Z)-2,4-dioxo-5-[(1-phenylpyrrol-3-yl)methylidene]-1,3-thiazolidin-3-yl]propanoate.
What is the SMILES notation for methyl 2-[(5Z)-2,4-dioxo-5-[(1-phenylpyrrol-3-yl)methylidene]-1,3-thiazolidin-3-yl]propanoate?
The canonical SMILES for methyl 2-[(5Z)-2,4-dioxo-5-[(1-phenylpyrrol-3-yl)methylidene]-1,3-thiazolidin-3-yl]propanoate is COC(=O)C(C)N1C(=O)S/C(=C\c2ccn(-c3ccccc3)c2)C1=O.
What is the InChIKey of methyl 2-[(5Z)-2,4-dioxo-5-[(1-phenylpyrrol-3-yl)methylidene]-1,3-thiazolidin-3-yl]propanoate?
The InChIKey is KKKJQGPWAXYZDU-GDNBJRDFSA-N. The full InChI is InChI=1S/C18H16N2O4S/c1-12(17(22)24-2)20-16(21)15(25-18(20)23)10-13-8-9-19(11-13)14-6-4-3-5-7-14/h3-12H,1-2H3/b15-10-.
What are the key properties of methyl 2-[(5Z)-2,4-dioxo-5-[(1-phenylpyrrol-3-yl)methylidene]-1,3-thiazolidin-3-yl]propanoate?
methyl 2-[(5Z)-2,4-dioxo-5-[(1-phenylpyrrol-3-yl)methylidene]-1,3-thiazolidin-3-yl]propanoate has a molecular weight of 356.40 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5Z)-2,4-dioxo-5-[(1-phenylpyrrol-3-yl)methylidene]-1,3-thiazolidin-3-yl]propanoate is sourced from PubChem (CID 50855016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).