2-[(5Z)-2,4-dioxo-5-[[4-[(E)-2-phenylethenyl]phenyl]methylidene]-1,3-thiazolidin-3-yl]acetic acid

C20H15NO4S — CID 53327914

IUPAC2-[(5Z)-2,4-dioxo-5-[[4-[(E)-2-phenylethenyl]phenyl]methylidene]-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)S/C(=C\c2ccc(/C=C/c3ccccc3)cc2)C1=O
InChIInChI=1S/C20H15NO4S/c22-18(23)13-21-19(24)17(26-20(21)25)12-16-10-8-15(9-11-16)7-6-14-4-2-1-3-5-14/h1-12H,13H2,(H,22,23)/b7-6+,17-12-
InChIKeyYRCQRTCCWALFCN-QDVYDORWSA-N
MW365.41 g/mol
LogP3.98
Rot. Bonds5

About 2-[(5Z)-2,4-dioxo-5-[[4-[(E)-2-phenylethenyl]phenyl]methylidene]-1,3-thiazolidin-3-yl]acetic acid

2-[(5Z)-2,4-dioxo-5-[[4-[(E)-2-phenylethenyl]phenyl]methylidene]-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 53327914) has the molecular formula C20H15NO4S and a molecular weight of 365.41 g/mol. Its IUPAC name is 2-[(5Z)-2,4-dioxo-5-[[4-[(E)-2-phenylethenyl]phenyl]methylidene]-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5Z)-2,4-dioxo-5-[[4-[(E)-2-phenylethenyl]phenyl]methylidene]-1,3-thiazolidin-3-yl]acetic acid
PubChem CID53327914
Molecular FormulaC20H15NO4S
Molecular Weight365.41 g/mol
Exact Mass365.07
IUPAC Name2-[(5Z)-2,4-dioxo-5-[[4-[(E)-2-phenylethenyl]phenyl]methylidene]-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)S/C(=C\c2ccc(/C=C/c3ccccc3)cc2)C1=O
InChIInChI=1S/C20H15NO4S/c22-18(23)13-21-19(24)17(26-20(21)25)12-16-10-8-15(9-11-16)7-6-14-4-2-1-3-5-14/h1-12H,13H2,(H,22,23)/b7-6+,17-12-
InChIKeyYRCQRTCCWALFCN-QDVYDORWSA-N
XLogP3.98
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-2,4-dioxo-5-[[4-[(E)-2-phenylethenyl]phenyl]methylidene]-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5Z)-2,4-dioxo-5-[[4-[(E)-2-phenylethenyl]phenyl]methylidene]-1,3-thiazolidin-3-yl]acetic acid (CID 53327914) is 2-[(5Z)-2,4-dioxo-5-[[4-[(E)-2-phenylethenyl]phenyl]methylidene]-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5Z)-2,4-dioxo-5-[[4-[(E)-2-phenylethenyl]phenyl]methylidene]-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5Z)-2,4-dioxo-5-[[4-[(E)-2-phenylethenyl]phenyl]methylidene]-1,3-thiazolidin-3-yl]acetic acid is O=C(O)CN1C(=O)S/C(=C\c2ccc(/C=C/c3ccccc3)cc2)C1=O.
What is the InChIKey of 2-[(5Z)-2,4-dioxo-5-[[4-[(E)-2-phenylethenyl]phenyl]methylidene]-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is YRCQRTCCWALFCN-QDVYDORWSA-N. The full InChI is InChI=1S/C20H15NO4S/c22-18(23)13-21-19(24)17(26-20(21)25)12-16-10-8-15(9-11-16)7-6-14-4-2-1-3-5-14/h1-12H,13H2,(H,22,23)/b7-6+,17-12-.
What are the key properties of 2-[(5Z)-2,4-dioxo-5-[[4-[(E)-2-phenylethenyl]phenyl]methylidene]-1,3-thiazolidin-3-yl]acetic acid?
2-[(5Z)-2,4-dioxo-5-[[4-[(E)-2-phenylethenyl]phenyl]methylidene]-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 365.41 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-2,4-dioxo-5-[[4-[(E)-2-phenylethenyl]phenyl]methylidene]-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 53327914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).