3-(3-methoxypropyl)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C22H23NO3S2 — CID 85449305

IUPAC3-(3-methoxypropyl)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOCCCN1C(=O)C(=Cc2ccccc2OCc2ccc(C)cc2)SC1=S
InChIInChI=1S/C22H23NO3S2/c1-16-8-10-17(11-9-16)15-26-19-7-4-3-6-18(19)14-20-21(24)23(22(27)28-20)12-5-13-25-2/h3-4,6-11,14H,5,12-13,15H2,1-2H3
InChIKeyKAMGTWRAIAMYHO-UHFFFAOYSA-N
MW413.56 g/mol
LogP4.81
Rot. Bonds8

About 3-(3-methoxypropyl)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-(3-methoxypropyl)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 85449305) has the molecular formula C22H23NO3S2 and a molecular weight of 413.56 g/mol. Its IUPAC name is 3-(3-methoxypropyl)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-(3-methoxypropyl)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID85449305
Molecular FormulaC22H23NO3S2
Molecular Weight413.56 g/mol
Exact Mass413.11
IUPAC Name3-(3-methoxypropyl)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOCCCN1C(=O)C(=Cc2ccccc2OCc2ccc(C)cc2)SC1=S
InChIInChI=1S/C22H23NO3S2/c1-16-8-10-17(11-9-16)15-26-19-7-4-3-6-18(19)14-20-21(24)23(22(27)28-20)12-5-13-25-2/h3-4,6-11,14H,5,12-13,15H2,1-2H3
InChIKeyKAMGTWRAIAMYHO-UHFFFAOYSA-N
XLogP4.81
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.56
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxypropyl)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-(3-methoxypropyl)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 85449305) is 3-(3-methoxypropyl)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-(3-methoxypropyl)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-(3-methoxypropyl)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COCCCN1C(=O)C(=Cc2ccccc2OCc2ccc(C)cc2)SC1=S.
What is the InChIKey of 3-(3-methoxypropyl)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is KAMGTWRAIAMYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3S2/c1-16-8-10-17(11-9-16)15-26-19-7-4-3-6-18(19)14-20-21(24)23(22(27)28-20)12-5-13-25-2/h3-4,6-11,14H,5,12-13,15H2,1-2H3.
What are the key properties of 3-(3-methoxypropyl)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-(3-methoxypropyl)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 413.56 g/mol, XLogP of 4.81, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxypropyl)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 85449305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).