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

C27H17Cl2NO5S — CID 53377153

IUPAC4-[[(5Z)-5-[[4-[(E)-3-(2,4-dichlorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2C(=O)S/C(=C\c3ccc(/C=C/C(=O)c4ccc(Cl)cc4Cl)cc3)C2=O)cc1
InChIInChI=1S/C27H17Cl2NO5S/c28-20-10-11-21(22(29)14-20)23(31)12-7-16-1-3-17(4-2-16)13-24-25(32)30(27(35)36-24)15-18-5-8-19(9-6-18)26(33)34/h1-14H,15H2,(H,33,34)/b12-7+,24-13-
InChIKeyOYDXORFDPJIGHR-GDWUIXTPSA-N
MW538.41 g/mol
LogP6.82
Rot. Bonds7

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

4-[[(5Z)-5-[[4-[(E)-3-(2,4-dichlorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid (PubChem CID 53377153) has the molecular formula C27H17Cl2NO5S and a molecular weight of 538.41 g/mol. Its IUPAC name is 4-[[(5Z)-5-[[4-[(E)-3-(2,4-dichlorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(5Z)-5-[[4-[(E)-3-(2,4-dichlorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid
PubChem CID53377153
Molecular FormulaC27H17Cl2NO5S
Molecular Weight538.41 g/mol
Exact Mass537.02
IUPAC Name4-[[(5Z)-5-[[4-[(E)-3-(2,4-dichlorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2C(=O)S/C(=C\c3ccc(/C=C/C(=O)c4ccc(Cl)cc4Cl)cc3)C2=O)cc1
InChIInChI=1S/C27H17Cl2NO5S/c28-20-10-11-21(22(29)14-20)23(31)12-7-16-1-3-17(4-2-16)13-24-25(32)30(27(35)36-24)15-18-5-8-19(9-6-18)26(33)34/h1-14H,15H2,(H,33,34)/b12-7+,24-13-
InChIKeyOYDXORFDPJIGHR-GDWUIXTPSA-N
XLogP6.82
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.41
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 4-[[(5Z)-5-[[4-[(E)-3-(2,4-dichlorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid?
The IUPAC name of 4-[[(5Z)-5-[[4-[(E)-3-(2,4-dichlorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid (CID 53377153) is 4-[[(5Z)-5-[[4-[(E)-3-(2,4-dichlorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[(5Z)-5-[[4-[(E)-3-(2,4-dichlorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[(5Z)-5-[[4-[(E)-3-(2,4-dichlorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid is O=C(O)c1ccc(CN2C(=O)S/C(=C\c3ccc(/C=C/C(=O)c4ccc(Cl)cc4Cl)cc3)C2=O)cc1.
What is the InChIKey of 4-[[(5Z)-5-[[4-[(E)-3-(2,4-dichlorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid?
The InChIKey is OYDXORFDPJIGHR-GDWUIXTPSA-N. The full InChI is InChI=1S/C27H17Cl2NO5S/c28-20-10-11-21(22(29)14-20)23(31)12-7-16-1-3-17(4-2-16)13-24-25(32)30(27(35)36-24)15-18-5-8-19(9-6-18)26(33)34/h1-14H,15H2,(H,33,34)/b12-7+,24-13-.
What are the key properties of 4-[[(5Z)-5-[[4-[(E)-3-(2,4-dichlorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid?
4-[[(5Z)-5-[[4-[(E)-3-(2,4-dichlorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid has a molecular weight of 538.41 g/mol, XLogP of 6.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5Z)-5-[[4-[(E)-3-(2,4-dichlorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 53377153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).