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

C17H19NO5S — CID 126344959

IUPACbutyl 2-[(5Z)-5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCCCCOC(=O)CN1C(=O)S/C(=C\c2ccccc2OC)C1=O
InChIInChI=1S/C17H19NO5S/c1-3-4-9-23-15(19)11-18-16(20)14(24-17(18)21)10-12-7-5-6-8-13(12)22-2/h5-8,10H,3-4,9,11H2,1-2H3/b14-10-
InChIKeyBRLVNHWGWSZAKR-UVTDQMKNSA-N
MW349.41 g/mol
LogP3.07
Rot. Bonds7

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

butyl 2-[(5Z)-5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 126344959) has the molecular formula C17H19NO5S and a molecular weight of 349.41 g/mol. Its IUPAC name is butyl 2-[(5Z)-5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Namebutyl 2-[(5Z)-5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
PubChem CID126344959
Molecular FormulaC17H19NO5S
Molecular Weight349.41 g/mol
Exact Mass349.10
IUPAC Namebutyl 2-[(5Z)-5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCCCCOC(=O)CN1C(=O)S/C(=C\c2ccccc2OC)C1=O
InChIInChI=1S/C17H19NO5S/c1-3-4-9-23-15(19)11-18-16(20)14(24-17(18)21)10-12-7-5-6-8-13(12)22-2/h5-8,10H,3-4,9,11H2,1-2H3/b14-10-
InChIKeyBRLVNHWGWSZAKR-UVTDQMKNSA-N
XLogP3.07
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[(5E)-5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 6490505
butyl 2-[(5E)-5-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126214828
[(2S)-butan-2-yl] 2-[(5Z)-5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126350254
ethyl 2-[5-[(2,3-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 75338987
butyl 2-[(5E)-5-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126213733
butyl 2-[(5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126219276
butyl 2-[(5Z)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126206672
(5Z)-5-[(2-methoxyphenyl)methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6513237
3-[(dipropylamino)methyl]-5-[(2-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 4028083
butyl 2-[(5E)-2,4-dioxo-5-[[3-(2-phenoxyethoxy)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetate
CID 126209347
butyl 2-[(5Z)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126214146
butyl 2-[(5E)-2,4-dioxo-5-[(Z)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetate
CID 126220162

Frequently Asked Questions

What is the IUPAC name of butyl 2-[(5Z)-5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of butyl 2-[(5Z)-5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (CID 126344959) is butyl 2-[(5Z)-5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for butyl 2-[(5Z)-5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for butyl 2-[(5Z)-5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is CCCCOC(=O)CN1C(=O)S/C(=C\c2ccccc2OC)C1=O.
What is the InChIKey of butyl 2-[(5Z)-5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The InChIKey is BRLVNHWGWSZAKR-UVTDQMKNSA-N. The full InChI is InChI=1S/C17H19NO5S/c1-3-4-9-23-15(19)11-18-16(20)14(24-17(18)21)10-12-7-5-6-8-13(12)22-2/h5-8,10H,3-4,9,11H2,1-2H3/b14-10-.
What are the key properties of butyl 2-[(5Z)-5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
butyl 2-[(5Z)-5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 349.41 g/mol, XLogP of 3.07, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[(5Z)-5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 126344959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).