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

C21H21NO4S2 — CID 2907042

IUPAC5-[[3-methoxy-2-[3-(2-methylphenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1cccc(C=C2SC(=S)NC2=O)c1OCCCOc1ccccc1C
InChIInChI=1S/C21H21NO4S2/c1-14-7-3-4-9-16(14)25-11-6-12-26-19-15(8-5-10-17(19)24-2)13-18-20(23)22-21(27)28-18/h3-5,7-10,13H,6,11-12H2,1-2H3,(H,22,23,27)
InChIKeyQPHJRCXJEFXSLD-UHFFFAOYSA-N
MW415.54 g/mol
LogP4.34
Rot. Bonds8

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

5-[[3-methoxy-2-[3-(2-methylphenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2907042) has the molecular formula C21H21NO4S2 and a molecular weight of 415.54 g/mol. Its IUPAC name is 5-[[3-methoxy-2-[3-(2-methylphenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[[3-methoxy-2-[3-(2-methylphenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2907042
Molecular FormulaC21H21NO4S2
Molecular Weight415.54 g/mol
Exact Mass415.09
IUPAC Name5-[[3-methoxy-2-[3-(2-methylphenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1cccc(C=C2SC(=S)NC2=O)c1OCCCOc1ccccc1C
InChIInChI=1S/C21H21NO4S2/c1-14-7-3-4-9-16(14)25-11-6-12-26-19-15(8-5-10-17(19)24-2)13-18-20(23)22-21(27)28-18/h3-5,7-10,13H,6,11-12H2,1-2H3,(H,22,23,27)
InChIKeyQPHJRCXJEFXSLD-UHFFFAOYSA-N
XLogP4.34
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

5-[[2-[3-(2,5-dimethylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2907024
(5Z)-5-[[2-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2278232
5-[[3,5-dichloro-4-[3-(2-methylphenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5161552
5-[[2-[3-(4-butan-2-ylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2906912
2-[2-methoxy-6-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid
CID 1298042
2-[2-methoxy-6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
CID 2183604
5-[(4-methoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2864374
(5Z)-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1206905
(5Z)-5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 7946630
5-[[2-[3-(3,5-dimethylphenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2907312
(5Z)-5-[[2-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 16634000
5-[[4-[3-(2-methoxyphenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2906659

Frequently Asked Questions

What is the IUPAC name of 5-[[3-methoxy-2-[3-(2-methylphenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[[3-methoxy-2-[3-(2-methylphenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2907042) is 5-[[3-methoxy-2-[3-(2-methylphenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[[3-methoxy-2-[3-(2-methylphenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[[3-methoxy-2-[3-(2-methylphenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1cccc(C=C2SC(=S)NC2=O)c1OCCCOc1ccccc1C.
What is the InChIKey of 5-[[3-methoxy-2-[3-(2-methylphenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is QPHJRCXJEFXSLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4S2/c1-14-7-3-4-9-16(14)25-11-6-12-26-19-15(8-5-10-17(19)24-2)13-18-20(23)22-21(27)28-18/h3-5,7-10,13H,6,11-12H2,1-2H3,(H,22,23,27).
What are the key properties of 5-[[3-methoxy-2-[3-(2-methylphenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[[3-methoxy-2-[3-(2-methylphenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 415.54 g/mol, XLogP of 4.34, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-methoxy-2-[3-(2-methylphenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2907042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).