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

C17H20N2O4S — CID 50854896

IUPACmethyl 2-[(5Z)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCOC(=O)CN1C(=O)S/C(=C\c2ccn(C3CCCCC3)c2)C1=O
InChIInChI=1S/C17H20N2O4S/c1-23-15(20)11-19-16(21)14(24-17(19)22)9-12-7-8-18(10-12)13-5-3-2-4-6-13/h7-10,13H,2-6,11H2,1H3/b14-9-
InChIKeyKREAVNXITSGOTG-ZROIWOOFSA-N
MW348.42 g/mol
LogP3.20
Rot. Bonds4

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

methyl 2-[(5Z)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 50854896) has the molecular formula C17H20N2O4S and a molecular weight of 348.42 g/mol. Its IUPAC name is methyl 2-[(5Z)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(5Z)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
PubChem CID50854896
Molecular FormulaC17H20N2O4S
Molecular Weight348.42 g/mol
Exact Mass348.11
IUPAC Namemethyl 2-[(5Z)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCOC(=O)CN1C(=O)S/C(=C\c2ccn(C3CCCCC3)c2)C1=O
InChIInChI=1S/C17H20N2O4S/c1-23-15(20)11-19-16(21)14(24-17(19)22)9-12-7-8-18(10-12)13-5-3-2-4-6-13/h7-10,13H,2-6,11H2,1H3/b14-9-
InChIKeyKREAVNXITSGOTG-ZROIWOOFSA-N
XLogP3.20
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 53.20
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

(5E)-5-[(1-cyclopentylpyrrol-3-yl)methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 50854621
methyl 2-[(5Z)-2,4-dioxo-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetate
CID 2177486
methyl 2-[(5E)-2,4-dioxo-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetate
CID 2177487
(5Z)-3-butan-2-yl-5-[(1-cyclopentylpyrrol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 50854525
methyl 2-[(5Z)-2,4-dioxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetate
CID 2174753
methyl 2-[(5Z)-5-[(3-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 28748587
methyl 2-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2177529
(5E)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-3-ethyl-2-phenylimino-1,3-thiazolidin-4-one
CID 50854868
methyl 2-[(5E)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124641607
methyl 2-[(5Z)-5-[(5-methylfuran-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 1315037
methyl 2-[3-[[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate
CID 3895925
methyl 2-[2,6-dibromo-4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 126387084

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5Z)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of methyl 2-[(5Z)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (CID 50854896) is methyl 2-[(5Z)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[(5Z)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for methyl 2-[(5Z)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is COC(=O)CN1C(=O)S/C(=C\c2ccn(C3CCCCC3)c2)C1=O.
What is the InChIKey of methyl 2-[(5Z)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The InChIKey is KREAVNXITSGOTG-ZROIWOOFSA-N. The full InChI is InChI=1S/C17H20N2O4S/c1-23-15(20)11-19-16(21)14(24-17(19)22)9-12-7-8-18(10-12)13-5-3-2-4-6-13/h7-10,13H,2-6,11H2,1H3/b14-9-.
What are the key properties of methyl 2-[(5Z)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
methyl 2-[(5Z)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 348.42 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5Z)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 50854896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).