5-[[2-[3-(4-tert-butylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one

C24H28N2O4S — CID 171128460

IUPAC5-[[2-[3-(4-tert-butylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
SMILES[H]/N=C1\NC(=O)C(=Cc2cccc(OC)c2OCCCOc2ccc(C(C)(C)C)cc2)S1
InChIInChI=1S/C24H28N2O4S/c1-24(2,3)17-9-11-18(12-10-17)29-13-6-14-30-21-16(7-5-8-19(21)28-4)15-20-22(27)26-23(25)31-20/h5,7-12,15H,6,13-14H2,1-4H3,(H2,25,26,27)
InChIKeySVFWFMDJAUMGKK-UHFFFAOYSA-N
MW440.57 g/mol
LogP4.98
Rot. Bonds8

About 5-[[2-[3-(4-tert-butylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one

5-[[2-[3-(4-tert-butylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one (PubChem CID 171128460) has the molecular formula C24H28N2O4S and a molecular weight of 440.57 g/mol. Its IUPAC name is 5-[[2-[3-(4-tert-butylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[[2-[3-(4-tert-butylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
PubChem CID171128460
Molecular FormulaC24H28N2O4S
Molecular Weight440.57 g/mol
Exact Mass440.18
IUPAC Name5-[[2-[3-(4-tert-butylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
SMILES[H]/N=C1\NC(=O)C(=Cc2cccc(OC)c2OCCCOc2ccc(C(C)(C)C)cc2)S1
InChIInChI=1S/C24H28N2O4S/c1-24(2,3)17-9-11-18(12-10-17)29-13-6-14-30-21-16(7-5-8-19(21)28-4)15-20-22(27)26-23(25)31-20/h5,7-12,15H,6,13-14H2,1-4H3,(H2,25,26,27)
InChIKeySVFWFMDJAUMGKK-UHFFFAOYSA-N
XLogP4.98
TPSA80.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_D(8)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-[[4-[3-(4-tert-butylphenoxy)propoxy]-3-chloro-5-methoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
CID 171128456
2-imino-5-[[2-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 171128907
(5Z)-5-[[2-[3-(3,5-dimethylphenoxy)propoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
CID 154792074
5-[[2-[3-(4-butan-2-ylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2906912
(5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 154804392
5-[(2-ethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 171127950
5-[[4-[3-(2-chlorophenoxy)propoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
CID 171128462
5-[[3-methoxy-2-[3-(2-methylphenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2907042
5-[[2-[3-(2,5-dimethylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2907024
(5E)-2-imino-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 138376602
(5Z)-2-imino-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135634856
(5Z)-2-imino-5-[[2-[(2-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 138388085

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[3-(4-tert-butylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one?
The IUPAC name of 5-[[2-[3-(4-tert-butylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one (CID 171128460) is 5-[[2-[3-(4-tert-butylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[[2-[3-(4-tert-butylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[[2-[3-(4-tert-butylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one is [H]/N=C1\NC(=O)C(=Cc2cccc(OC)c2OCCCOc2ccc(C(C)(C)C)cc2)S1.
What is the InChIKey of 5-[[2-[3-(4-tert-butylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one?
The InChIKey is SVFWFMDJAUMGKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O4S/c1-24(2,3)17-9-11-18(12-10-17)29-13-6-14-30-21-16(7-5-8-19(21)28-4)15-20-22(27)26-23(25)31-20/h5,7-12,15H,6,13-14H2,1-4H3,(H2,25,26,27).
What are the key properties of 5-[[2-[3-(4-tert-butylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one?
5-[[2-[3-(4-tert-butylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one has a molecular weight of 440.57 g/mol, XLogP of 4.98, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[3-(4-tert-butylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 171128460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).