ethyl (2S)-2-[(5Z)-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate

C20H20N2O5S — CID 2301358

IUPACethyl (2S)-2-[(5Z)-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
SMILESCCOC(=O)[C@H](C)N1C(=O)S/C(=C\c2cccn2-c2ccc(OC)cc2)C1=O
InChIInChI=1S/C20H20N2O5S/c1-4-27-19(24)13(2)22-18(23)17(28-20(22)25)12-15-6-5-11-21(15)14-7-9-16(26-3)10-8-14/h5-13H,4H2,1-3H3/b17-12-/t13-/m0/s1
InChIKeyUYECYOKDLDAAGM-IGWPVBGESA-N
MW400.46 g/mol
LogP3.47
Rot. Bonds6

About ethyl (2S)-2-[(5Z)-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate

ethyl (2S)-2-[(5Z)-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate (PubChem CID 2301358) has the molecular formula C20H20N2O5S and a molecular weight of 400.46 g/mol. Its IUPAC name is ethyl (2S)-2-[(5Z)-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[(5Z)-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
PubChem CID2301358
Molecular FormulaC20H20N2O5S
Molecular Weight400.46 g/mol
Exact Mass400.11
IUPAC Nameethyl (2S)-2-[(5Z)-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
SMILESCCOC(=O)[C@H](C)N1C(=O)S/C(=C\c2cccn2-c2ccc(OC)cc2)C1=O
InChIInChI=1S/C20H20N2O5S/c1-4-27-19(24)13(2)22-18(23)17(28-20(22)25)12-15-6-5-11-21(15)14-7-9-16(26-3)10-8-14/h5-13H,4H2,1-3H3/b17-12-/t13-/m0/s1
InChIKeyUYECYOKDLDAAGM-IGWPVBGESA-N
XLogP3.47
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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-[(5E)-5-[[1-(3-methylphenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 11837005
ethyl (2S)-2-[5-[3-(4-methoxyphenyl)prop-2-enylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 1209741
ethyl (2R)-2-[(5E)-5-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 6874132
methyl 2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 3937394
4-[2-[(E)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoic acid
CID 124650120
ethyl 2-[(5Z)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2288108
methyl (2S)-2-[(5E)-5-[[1-(2,4-dimethylphenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126111057
(5E)-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
CID 124547389
ethyl (2S)-2-[(5E)-5-[(2,4-diethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 1209745
ethyl 2-[(5Z)-5-[(4-methoxynaphthalen-1-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 6520334
methyl (2S)-2-[(5E)-5-[(4-methoxy-2-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 1210464

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(5Z)-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
The IUPAC name of ethyl (2S)-2-[(5Z)-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate (CID 2301358) is ethyl (2S)-2-[(5Z)-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate.
What is the SMILES notation for ethyl (2S)-2-[(5Z)-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
The canonical SMILES for ethyl (2S)-2-[(5Z)-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate is CCOC(=O)[C@H](C)N1C(=O)S/C(=C\c2cccn2-c2ccc(OC)cc2)C1=O.
What is the InChIKey of ethyl (2S)-2-[(5Z)-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
The InChIKey is UYECYOKDLDAAGM-IGWPVBGESA-N. The full InChI is InChI=1S/C20H20N2O5S/c1-4-27-19(24)13(2)22-18(23)17(28-20(22)25)12-15-6-5-11-21(15)14-7-9-16(26-3)10-8-14/h5-13H,4H2,1-3H3/b17-12-/t13-/m0/s1.
What are the key properties of ethyl (2S)-2-[(5Z)-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
ethyl (2S)-2-[(5Z)-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate has a molecular weight of 400.46 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(5Z)-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate is sourced from PubChem (CID 2301358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).