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

C19H18N2O4S — CID 11837005

IUPACmethyl 2-[(5E)-5-[[1-(3-methylphenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
SMILESCOC(=O)C(C)N1C(=O)S/C(=C/c2cccn2-c2cccc(C)c2)C1=O
InChIInChI=1S/C19H18N2O4S/c1-12-6-4-7-14(10-12)20-9-5-8-15(20)11-16-17(22)21(19(24)26-16)13(2)18(23)25-3/h4-11,13H,1-3H3/b16-11+
InChIKeyRMTBSHRISCTKTH-LFIBNONCSA-N
MW370.43 g/mol
LogP3.38
Rot. Bonds4

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

methyl 2-[(5E)-5-[[1-(3-methylphenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate (PubChem CID 11837005) has the molecular formula C19H18N2O4S and a molecular weight of 370.43 g/mol. Its IUPAC name is methyl 2-[(5E)-5-[[1-(3-methylphenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-[(5E)-5-[[1-(3-methylphenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
PubChem CID11837005
Molecular FormulaC19H18N2O4S
Molecular Weight370.43 g/mol
Exact Mass370.10
IUPAC Namemethyl 2-[(5E)-5-[[1-(3-methylphenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
SMILESCOC(=O)C(C)N1C(=O)S/C(=C/c2cccn2-c2cccc(C)c2)C1=O
InChIInChI=1S/C19H18N2O4S/c1-12-6-4-7-14(10-12)20-9-5-8-15(20)11-16-17(22)21(19(24)26-16)13(2)18(23)25-3/h4-11,13H,1-3H3/b16-11+
InChIKeyRMTBSHRISCTKTH-LFIBNONCSA-N
XLogP3.38
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 53.38
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 (2S)-2-[(5E)-5-[[1-(2,4-dimethylphenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126111057
ethyl (2S)-2-[(5Z)-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 2301358
ethyl 2-[(5Z)-5-[[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 6509627
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-[(5Z)-2,4-dioxo-5-[(1-phenylpyrrol-3-yl)methylidene]-1,3-thiazolidin-3-yl]propanoate
CID 50855016
methyl 2-[5-[(4-ethylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 5225448
methyl (2S)-2-[(5E)-5-[(4-methoxy-2-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 1210464
methyl 2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 3937394
5-[[1-(3-methylphenyl)pyrrol-2-yl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
CID 3557811
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 (2S)-2-[(5E)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126073966

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5E)-5-[[1-(3-methylphenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
The IUPAC name of methyl 2-[(5E)-5-[[1-(3-methylphenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate (CID 11837005) is methyl 2-[(5E)-5-[[1-(3-methylphenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate.
What is the SMILES notation for methyl 2-[(5E)-5-[[1-(3-methylphenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
The canonical SMILES for methyl 2-[(5E)-5-[[1-(3-methylphenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate is COC(=O)C(C)N1C(=O)S/C(=C/c2cccn2-c2cccc(C)c2)C1=O.
What is the InChIKey of methyl 2-[(5E)-5-[[1-(3-methylphenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
The InChIKey is RMTBSHRISCTKTH-LFIBNONCSA-N. The full InChI is InChI=1S/C19H18N2O4S/c1-12-6-4-7-14(10-12)20-9-5-8-15(20)11-16-17(22)21(19(24)26-16)13(2)18(23)25-3/h4-11,13H,1-3H3/b16-11+.
What are the key properties of methyl 2-[(5E)-5-[[1-(3-methylphenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
methyl 2-[(5E)-5-[[1-(3-methylphenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate has a molecular weight of 370.43 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5E)-5-[[1-(3-methylphenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate is sourced from PubChem (CID 11837005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).