(5Z)-3-(2-ethylbutyl)-5-[(4-hydroxy-3-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione

C17H21NO3S — CID 57413564

IUPAC(5Z)-3-(2-ethylbutyl)-5-[(4-hydroxy-3-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCC(CC)CN1C(=O)S/C(=C\c2ccc(O)c(C)c2)C1=O
InChIInChI=1S/C17H21NO3S/c1-4-12(5-2)10-18-16(20)15(22-17(18)21)9-13-6-7-14(19)11(3)8-13/h6-9,12,19H,4-5,10H2,1-3H3/b15-9-
InChIKeyRWJKVFYBPAPXMM-DHDCSXOGSA-N
MW319.43 g/mol
LogP4.17
Rot. Bonds5

About (5Z)-3-(2-ethylbutyl)-5-[(4-hydroxy-3-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-3-(2-ethylbutyl)-5-[(4-hydroxy-3-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 57413564) has the molecular formula C17H21NO3S and a molecular weight of 319.43 g/mol. Its IUPAC name is (5Z)-3-(2-ethylbutyl)-5-[(4-hydroxy-3-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-3-(2-ethylbutyl)-5-[(4-hydroxy-3-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID57413564
Molecular FormulaC17H21NO3S
Molecular Weight319.43 g/mol
Exact Mass319.12
IUPAC Name(5Z)-3-(2-ethylbutyl)-5-[(4-hydroxy-3-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCC(CC)CN1C(=O)S/C(=C\c2ccc(O)c(C)c2)C1=O
InChIInChI=1S/C17H21NO3S/c1-4-12(5-2)10-18-16(20)15(22-17(18)21)9-13-6-7-14(19)11(3)8-13/h6-9,12,19H,4-5,10H2,1-3H3/b15-9-
InChIKeyRWJKVFYBPAPXMM-DHDCSXOGSA-N
XLogP4.17
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 54.17
H-Bond Donors ≤ 51
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)-3-(2-ethylbutyl)-5-[(4-hydroxy-3-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-3-(2-ethylbutyl)-5-[(4-hydroxy-3-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 57413564) is (5Z)-3-(2-ethylbutyl)-5-[(4-hydroxy-3-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-3-(2-ethylbutyl)-5-[(4-hydroxy-3-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-3-(2-ethylbutyl)-5-[(4-hydroxy-3-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione is CCC(CC)CN1C(=O)S/C(=C\c2ccc(O)c(C)c2)C1=O.
What is the InChIKey of (5Z)-3-(2-ethylbutyl)-5-[(4-hydroxy-3-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is RWJKVFYBPAPXMM-DHDCSXOGSA-N. The full InChI is InChI=1S/C17H21NO3S/c1-4-12(5-2)10-18-16(20)15(22-17(18)21)9-13-6-7-14(19)11(3)8-13/h6-9,12,19H,4-5,10H2,1-3H3/b15-9-.
What are the key properties of (5Z)-3-(2-ethylbutyl)-5-[(4-hydroxy-3-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-3-(2-ethylbutyl)-5-[(4-hydroxy-3-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 319.43 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(2-ethylbutyl)-5-[(4-hydroxy-3-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 57413564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).