(5E)-3-(2-methylpropyl)-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

C21H21NO3S — CID 2187117

IUPAC(5E)-3-(2-methylpropyl)-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCC(C)CN1C(=O)S/C(=C/c2ccccc2OCc2ccccc2)C1=O
InChIInChI=1S/C21H21NO3S/c1-15(2)13-22-20(23)19(26-21(22)24)12-17-10-6-7-11-18(17)25-14-16-8-4-3-5-9-16/h3-12,15H,13-14H2,1-2H3/b19-12+
InChIKeyVDKXVRNTMPFBEQ-XDHOZWIPSA-N
MW367.47 g/mol
LogP4.96
Rot. Bonds6

About (5E)-3-(2-methylpropyl)-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-(2-methylpropyl)-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 2187117) has the molecular formula C21H21NO3S and a molecular weight of 367.47 g/mol. Its IUPAC name is (5E)-3-(2-methylpropyl)-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-(2-methylpropyl)-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID2187117
Molecular FormulaC21H21NO3S
Molecular Weight367.47 g/mol
Exact Mass367.12
IUPAC Name(5E)-3-(2-methylpropyl)-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCC(C)CN1C(=O)S/C(=C/c2ccccc2OCc2ccccc2)C1=O
InChIInChI=1S/C21H21NO3S/c1-15(2)13-22-20(23)19(26-21(22)24)12-17-10-6-7-11-18(17)25-14-16-8-4-3-5-9-16/h3-12,15H,13-14H2,1-2H3/b19-12+
InChIKeyVDKXVRNTMPFBEQ-XDHOZWIPSA-N
XLogP4.96
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 54.96
H-Bond Donors ≤ 50
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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Related Compounds

(5Z)-3-butyl-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126063672
N-butyl-2-[(5Z)-2,4-dioxo-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide
CID 126214237
5-[(2-hydroxyphenyl)methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione
CID 175286744
ethyl 2-[(5E)-2,4-dioxo-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]propanoate
CID 45146685
(5E)-3-benzyl-5-[(2-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5286971
(5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126230301
(5E)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 1332334
(5Z)-5-[[2-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
CID 2275777
N-(3,5-dimethylphenyl)-2-[(5E)-2,4-dioxo-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide
CID 126350020
(5E)-5-[[2-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 126070068
(5E)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 124667741
2-[(5E)-2,4-dioxo-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide
CID 2257920

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(2-methylpropyl)-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-3-(2-methylpropyl)-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 2187117) is (5E)-3-(2-methylpropyl)-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-(2-methylpropyl)-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-3-(2-methylpropyl)-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is CC(C)CN1C(=O)S/C(=C/c2ccccc2OCc2ccccc2)C1=O.
What is the InChIKey of (5E)-3-(2-methylpropyl)-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is VDKXVRNTMPFBEQ-XDHOZWIPSA-N. The full InChI is InChI=1S/C21H21NO3S/c1-15(2)13-22-20(23)19(26-21(22)24)12-17-10-6-7-11-18(17)25-14-16-8-4-3-5-9-16/h3-12,15H,13-14H2,1-2H3/b19-12+.
What are the key properties of (5E)-3-(2-methylpropyl)-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-3-(2-methylpropyl)-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 367.47 g/mol, XLogP of 4.96, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(2-methylpropyl)-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 2187117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).