methyl 4-[[(5Z)-5-[[4-[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate

C32H23NO5S — CID 53376695

IUPACmethyl 4-[[(5Z)-5-[[4-[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2C(=O)S/C(=C\c3ccc(/C=C/C(=O)c4ccc5ccccc5c4)cc3)C2=O)cc1
InChIInChI=1S/C32H23NO5S/c1-38-31(36)25-13-10-23(11-14-25)20-33-30(35)29(39-32(33)37)18-22-8-6-21(7-9-22)12-17-28(34)27-16-15-24-4-2-3-5-26(24)19-27/h2-19H,20H2,1H3/b17-12+,29-18-
InChIKeyISSJRUVJWDXCEP-AOPUEHLNSA-N
MW533.61 g/mol
LogP6.76
Rot. Bonds7

About methyl 4-[[(5Z)-5-[[4-[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate

methyl 4-[[(5Z)-5-[[4-[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate (PubChem CID 53376695) has the molecular formula C32H23NO5S and a molecular weight of 533.61 g/mol. Its IUPAC name is methyl 4-[[(5Z)-5-[[4-[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(5Z)-5-[[4-[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate
PubChem CID53376695
Molecular FormulaC32H23NO5S
Molecular Weight533.61 g/mol
Exact Mass533.13
IUPAC Namemethyl 4-[[(5Z)-5-[[4-[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2C(=O)S/C(=C\c3ccc(/C=C/C(=O)c4ccc5ccccc5c4)cc3)C2=O)cc1
InChIInChI=1S/C32H23NO5S/c1-38-31(36)25-13-10-23(11-14-25)20-33-30(35)29(39-32(33)37)18-22-8-6-21(7-9-22)12-17-28(34)27-16-15-24-4-2-3-5-26(24)19-27/h2-19H,20H2,1H3/b17-12+,29-18-
InChIKeyISSJRUVJWDXCEP-AOPUEHLNSA-N
XLogP6.76
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.61
LogP ≤ 56.76
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'}

Analyze methyl 4-[[(5Z)-5-[[4-[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(5Z)-5-[[4-[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[(5Z)-5-[[4-[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate (CID 53376695) is methyl 4-[[(5Z)-5-[[4-[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(5Z)-5-[[4-[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[(5Z)-5-[[4-[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate is COC(=O)c1ccc(CN2C(=O)S/C(=C\c3ccc(/C=C/C(=O)c4ccc5ccccc5c4)cc3)C2=O)cc1.
What is the InChIKey of methyl 4-[[(5Z)-5-[[4-[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate?
The InChIKey is ISSJRUVJWDXCEP-AOPUEHLNSA-N. The full InChI is InChI=1S/C32H23NO5S/c1-38-31(36)25-13-10-23(11-14-25)20-33-30(35)29(39-32(33)37)18-22-8-6-21(7-9-22)12-17-28(34)27-16-15-24-4-2-3-5-26(24)19-27/h2-19H,20H2,1H3/b17-12+,29-18-.
What are the key properties of methyl 4-[[(5Z)-5-[[4-[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate?
methyl 4-[[(5Z)-5-[[4-[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate has a molecular weight of 533.61 g/mol, XLogP of 6.76, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(5Z)-5-[[4-[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate is sourced from PubChem (CID 53376695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).