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

C20H19NO5S2 — CID 126210097

IUPACbutyl 2-[(5Z)-2,4-dioxo-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-1,3-thiazolidin-3-yl]acetate
SMILESCCCCOC(=O)CN1C(=O)S/C(=C\c2ccc(Sc3ccccc3)o2)C1=O
InChIInChI=1S/C20H19NO5S2/c1-2-3-11-25-17(22)13-21-19(23)16(28-20(21)24)12-14-9-10-18(26-14)27-15-7-5-4-6-8-15/h4-10,12H,2-3,11,13H2,1H3/b16-12-
InChIKeyZNQNTLQHCZDNPX-VBKFSLOCSA-N
MW417.51 g/mol
LogP4.81
Rot. Bonds8

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

butyl 2-[(5Z)-2,4-dioxo-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-1,3-thiazolidin-3-yl]acetate (PubChem CID 126210097) has the molecular formula C20H19NO5S2 and a molecular weight of 417.51 g/mol. Its IUPAC name is butyl 2-[(5Z)-2,4-dioxo-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Namebutyl 2-[(5Z)-2,4-dioxo-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-1,3-thiazolidin-3-yl]acetate
PubChem CID126210097
Molecular FormulaC20H19NO5S2
Molecular Weight417.51 g/mol
Exact Mass417.07
IUPAC Namebutyl 2-[(5Z)-2,4-dioxo-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-1,3-thiazolidin-3-yl]acetate
SMILESCCCCOC(=O)CN1C(=O)S/C(=C\c2ccc(Sc3ccccc3)o2)C1=O
InChIInChI=1S/C20H19NO5S2/c1-2-3-11-25-17(22)13-21-19(23)16(28-20(21)24)12-14-9-10-18(26-14)27-15-7-5-4-6-8-15/h4-10,12H,2-3,11,13H2,1H3/b16-12-
InChIKeyZNQNTLQHCZDNPX-VBKFSLOCSA-N
XLogP4.81
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of butyl 2-[(5Z)-2,4-dioxo-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of butyl 2-[(5Z)-2,4-dioxo-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-1,3-thiazolidin-3-yl]acetate (CID 126210097) is butyl 2-[(5Z)-2,4-dioxo-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for butyl 2-[(5Z)-2,4-dioxo-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for butyl 2-[(5Z)-2,4-dioxo-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-1,3-thiazolidin-3-yl]acetate is CCCCOC(=O)CN1C(=O)S/C(=C\c2ccc(Sc3ccccc3)o2)C1=O.
What is the InChIKey of butyl 2-[(5Z)-2,4-dioxo-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-1,3-thiazolidin-3-yl]acetate?
The InChIKey is ZNQNTLQHCZDNPX-VBKFSLOCSA-N. The full InChI is InChI=1S/C20H19NO5S2/c1-2-3-11-25-17(22)13-21-19(23)16(28-20(21)24)12-14-9-10-18(26-14)27-15-7-5-4-6-8-15/h4-10,12H,2-3,11,13H2,1H3/b16-12-.
What are the key properties of butyl 2-[(5Z)-2,4-dioxo-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-1,3-thiazolidin-3-yl]acetate?
butyl 2-[(5Z)-2,4-dioxo-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-1,3-thiazolidin-3-yl]acetate has a molecular weight of 417.51 g/mol, XLogP of 4.81, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[(5Z)-2,4-dioxo-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 126210097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).