(5Z)-5-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C16H19NO3S — CID 10402845

IUPAC(5Z)-5-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCC(C)c1cc(/C=C2\SC(=O)NC2=O)cc(C(C)C)c1O
InChIInChI=1S/C16H19NO3S/c1-8(2)11-5-10(6-12(9(3)4)14(11)18)7-13-15(19)17-16(20)21-13/h5-9,18H,1-4H3,(H,17,19,20)/b13-7-
InChIKeyPJHWHESCEXNAHD-QPEQYQDCSA-N
MW305.40 g/mol
LogP3.96
Rot. Bonds3

About (5Z)-5-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 10402845) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is (5Z)-5-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID10402845
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC Name(5Z)-5-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCC(C)c1cc(/C=C2\SC(=O)NC2=O)cc(C(C)C)c1O
InChIInChI=1S/C16H19NO3S/c1-8(2)11-5-10(6-12(9(3)4)14(11)18)7-13-15(19)17-16(20)21-13/h5-9,18H,1-4H3,(H,17,19,20)/b13-7-
InChIKeyPJHWHESCEXNAHD-QPEQYQDCSA-N
XLogP3.96
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-hydroxy-3,5-di(propan-2-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 10402845) is (5Z)-5-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is CC(C)c1cc(/C=C2\SC(=O)NC2=O)cc(C(C)C)c1O.
What is the InChIKey of (5Z)-5-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is PJHWHESCEXNAHD-QPEQYQDCSA-N. The full InChI is InChI=1S/C16H19NO3S/c1-8(2)11-5-10(6-12(9(3)4)14(11)18)7-13-15(19)17-16(20)21-13/h5-9,18H,1-4H3,(H,17,19,20)/b13-7-.
What are the key properties of (5Z)-5-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 305.40 g/mol, XLogP of 3.96, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 10402845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).