(5Z)-5-[[4-[(E)-3-(2-hydroxy-3-methylphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C20H15NO4S — CID 71458375

IUPAC(5Z)-5-[[4-[(E)-3-(2-hydroxy-3-methylphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCc1cccc(C(=O)/C=C/c2ccc(/C=C3\SC(=O)NC3=O)cc2)c1O
InChIInChI=1S/C20H15NO4S/c1-12-3-2-4-15(18(12)23)16(22)10-9-13-5-7-14(8-6-13)11-17-19(24)21-20(25)26-17/h2-11,23H,1H3,(H,21,24,25)/b10-9+,17-11-
InChIKeyMFORKUOFQIZSEM-LFXKSGLVSA-N
MW365.41 g/mol
LogP3.92
Rot. Bonds4

About (5Z)-5-[[4-[(E)-3-(2-hydroxy-3-methylphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[4-[(E)-3-(2-hydroxy-3-methylphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 71458375) has the molecular formula C20H15NO4S and a molecular weight of 365.41 g/mol. Its IUPAC name is (5Z)-5-[[4-[(E)-3-(2-hydroxy-3-methylphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[4-[(E)-3-(2-hydroxy-3-methylphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID71458375
Molecular FormulaC20H15NO4S
Molecular Weight365.41 g/mol
Exact Mass365.07
IUPAC Name(5Z)-5-[[4-[(E)-3-(2-hydroxy-3-methylphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCc1cccc(C(=O)/C=C/c2ccc(/C=C3\SC(=O)NC3=O)cc2)c1O
InChIInChI=1S/C20H15NO4S/c1-12-3-2-4-15(18(12)23)16(22)10-9-13-5-7-14(8-6-13)11-17-19(24)21-20(25)26-17/h2-11,23H,1H3,(H,21,24,25)/b10-9+,17-11-
InChIKeyMFORKUOFQIZSEM-LFXKSGLVSA-N
XLogP3.92
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 53.92
H-Bond Donors ≤ 52
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 (5Z)-5-[[4-[(E)-3-(2-hydroxy-3-methylphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[4-[(E)-3-(2-hydroxy-3-methylphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 71458375) is (5Z)-5-[[4-[(E)-3-(2-hydroxy-3-methylphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[4-[(E)-3-(2-hydroxy-3-methylphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[4-[(E)-3-(2-hydroxy-3-methylphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is Cc1cccc(C(=O)/C=C/c2ccc(/C=C3\SC(=O)NC3=O)cc2)c1O.
What is the InChIKey of (5Z)-5-[[4-[(E)-3-(2-hydroxy-3-methylphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is MFORKUOFQIZSEM-LFXKSGLVSA-N. The full InChI is InChI=1S/C20H15NO4S/c1-12-3-2-4-15(18(12)23)16(22)10-9-13-5-7-14(8-6-13)11-17-19(24)21-20(25)26-17/h2-11,23H,1H3,(H,21,24,25)/b10-9+,17-11-.
What are the key properties of (5Z)-5-[[4-[(E)-3-(2-hydroxy-3-methylphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[4-[(E)-3-(2-hydroxy-3-methylphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 365.41 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-[(E)-3-(2-hydroxy-3-methylphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 71458375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).