(5E)-3-(3-methoxypropyl)-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C22H23NO4S — CID 126244770

IUPAC(5E)-3-(3-methoxypropyl)-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOCCCN1C(=O)S/C(=C/c2ccc(OCc3cccc(C)c3)cc2)C1=O
InChIInChI=1S/C22H23NO4S/c1-16-5-3-6-18(13-16)15-27-19-9-7-17(8-10-19)14-20-21(24)23(22(25)28-20)11-4-12-26-2/h3,5-10,13-14H,4,11-12,15H2,1-2H3/b20-14+
InChIKeyLFQNRTZZWOHZHE-XSFVSMFZSA-N
MW397.50 g/mol
LogP4.65
Rot. Bonds8

About (5E)-3-(3-methoxypropyl)-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-(3-methoxypropyl)-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126244770) has the molecular formula C22H23NO4S and a molecular weight of 397.50 g/mol. Its IUPAC name is (5E)-3-(3-methoxypropyl)-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-(3-methoxypropyl)-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID126244770
Molecular FormulaC22H23NO4S
Molecular Weight397.50 g/mol
Exact Mass397.13
IUPAC Name(5E)-3-(3-methoxypropyl)-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOCCCN1C(=O)S/C(=C/c2ccc(OCc3cccc(C)c3)cc2)C1=O
InChIInChI=1S/C22H23NO4S/c1-16-5-3-6-18(13-16)15-27-19-9-7-17(8-10-19)14-20-21(24)23(22(25)28-20)11-4-12-26-2/h3,5-10,13-14H,4,11-12,15H2,1-2H3/b20-14+
InChIKeyLFQNRTZZWOHZHE-XSFVSMFZSA-N
XLogP4.65
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(5E)-3-(3-methoxypropyl)-5-[[4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126242279
(5E)-3-(2-methoxyethyl)-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126154589
3-[(4-chlorophenyl)methyl]-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 3532207
4-[[4-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 126239376
(5E)-5-[[3,5-dichloro-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
CID 126130966
3-butyl-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2928050
(5E)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126357834
ethyl 4-[(5E)-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 19199416
(5Z)-5-[(4-phenylmethoxyphenyl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
CID 118327097
(5E)-5-[[4-[(3-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione
CID 126234450
N-(4-iodophenyl)-2-[(5E)-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126336744
N-(4-ethoxyphenyl)-2-[(5E)-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126107110

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(3-methoxypropyl)-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-3-(3-methoxypropyl)-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 126244770) is (5E)-3-(3-methoxypropyl)-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-(3-methoxypropyl)-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-3-(3-methoxypropyl)-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is COCCCN1C(=O)S/C(=C/c2ccc(OCc3cccc(C)c3)cc2)C1=O.
What is the InChIKey of (5E)-3-(3-methoxypropyl)-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is LFQNRTZZWOHZHE-XSFVSMFZSA-N. The full InChI is InChI=1S/C22H23NO4S/c1-16-5-3-6-18(13-16)15-27-19-9-7-17(8-10-19)14-20-21(24)23(22(25)28-20)11-4-12-26-2/h3,5-10,13-14H,4,11-12,15H2,1-2H3/b20-14+.
What are the key properties of (5E)-3-(3-methoxypropyl)-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-3-(3-methoxypropyl)-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 397.50 g/mol, XLogP of 4.65, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(3-methoxypropyl)-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126244770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).