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

C21H21NO3S — CID 2928050

IUPAC3-butyl-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCCCN1C(=O)SC(=Cc2ccc(OCc3ccccc3)cc2)C1=O
InChIInChI=1S/C21H21NO3S/c1-2-3-13-22-20(23)19(26-21(22)24)14-16-9-11-18(12-10-16)25-15-17-7-5-4-6-8-17/h4-12,14H,2-3,13,15H2,1H3
InChIKeyQTLCXYLPFAZVRP-UHFFFAOYSA-N
MW367.47 g/mol
LogP5.10
Rot. Bonds7

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

3-butyl-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 2928050) has the molecular formula C21H21NO3S and a molecular weight of 367.47 g/mol. Its IUPAC name is 3-butyl-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-butyl-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID2928050
Molecular FormulaC21H21NO3S
Molecular Weight367.47 g/mol
Exact Mass367.12
IUPAC Name3-butyl-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCCCN1C(=O)SC(=Cc2ccc(OCc3ccccc3)cc2)C1=O
InChIInChI=1S/C21H21NO3S/c1-2-3-13-22-20(23)19(26-21(22)24)14-16-9-11-18(12-10-16)25-15-17-7-5-4-6-8-17/h4-12,14H,2-3,13,15H2,1H3
InChIKeyQTLCXYLPFAZVRP-UHFFFAOYSA-N
XLogP5.10
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.47
LogP ≤ 55.10
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)-5-[(4-phenylmethoxyphenyl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
CID 118327097
(5E)-3-(2-methoxyethyl)-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126154589
2-[2,4-dioxo-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetic acid
CID 75062328
5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
CID 1345105
(5Z)-3-butyl-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126063672
(5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-pentyl-1,3-thiazolidine-2,4-dione
CID 126220848
methyl 2-[(5E)-2,4-dioxo-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetate
CID 6377667
(5Z)-3-[(4-bromophenyl)methyl]-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 11591091
(5Z)-5-[[4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione
CID 126215429
(5E)-3-(3-methoxypropyl)-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126244770
4-[[4-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 126239376
(5Z)-3-ethyl-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 2202274

Frequently Asked Questions

What is the IUPAC name of 3-butyl-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-butyl-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 2928050) is 3-butyl-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-butyl-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-butyl-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is CCCCN1C(=O)SC(=Cc2ccc(OCc3ccccc3)cc2)C1=O.
What is the InChIKey of 3-butyl-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is QTLCXYLPFAZVRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3S/c1-2-3-13-22-20(23)19(26-21(22)24)14-16-9-11-18(12-10-16)25-15-17-7-5-4-6-8-17/h4-12,14H,2-3,13,15H2,1H3.
What are the key properties of 3-butyl-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
3-butyl-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 367.47 g/mol, XLogP of 5.10, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 2928050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).