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

C21H21NO2S2 — CID 22359822

IUPAC5-methylidene-3-[4-(4-pentylphenoxy)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC=C1SC(=S)N(c2ccc(Oc3ccc(CCCCC)cc3)cc2)C1=O
InChIInChI=1S/C21H21NO2S2/c1-3-4-5-6-16-7-11-18(12-8-16)24-19-13-9-17(10-14-19)22-20(23)15(2)26-21(22)25/h7-14H,2-6H2,1H3
InChIKeyRDWWYUCBOBLRSZ-UHFFFAOYSA-N
MW383.54 g/mol
LogP6.09
Rot. Bonds7

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

5-methylidene-3-[4-(4-pentylphenoxy)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 22359822) has the molecular formula C21H21NO2S2 and a molecular weight of 383.54 g/mol. Its IUPAC name is 5-methylidene-3-[4-(4-pentylphenoxy)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-methylidene-3-[4-(4-pentylphenoxy)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID22359822
Molecular FormulaC21H21NO2S2
Molecular Weight383.54 g/mol
Exact Mass383.10
IUPAC Name5-methylidene-3-[4-(4-pentylphenoxy)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC=C1SC(=S)N(c2ccc(Oc3ccc(CCCCC)cc3)cc2)C1=O
InChIInChI=1S/C21H21NO2S2/c1-3-4-5-6-16-7-11-18(12-8-16)24-19-13-9-17(10-14-19)22-20(23)15(2)26-21(22)25/h7-14H,2-6H2,1H3
InChIKeyRDWWYUCBOBLRSZ-UHFFFAOYSA-N
XLogP6.09
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.54
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1-tetracosyl-4-(4-tetracosylphenoxy)benzene
CID 57157299
3-(4-fluorophenyl)-5-methylidene-2-sulfanylidene-1,3-thiazolidin-4-one
CID 140913427
3-methyl-1-[4-[4-[3-[4-[4-(3-methyl-2,5-dioxopyrrol-1-yl)phenoxy]phenyl]propyl]phenoxy]phenyl]pyrrole-2,5-dione
CID 158317296
3-(4-butylphenyl)-5-[(3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4514380
3-methyl-1-[4-(4-propylphenoxy)phenyl]pyrrole-2,5-dione
CID 158792660
3-(4-butylphenyl)-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4514338
1-methyl-4-(4-pentylphenoxy)benzene
CID 142415125
1-nonyl-4-(4-nonylphenoxy)benzene;2-silylethylsilane
CID 173283482
1-methyl-4-(4-octylphenoxy)benzene
CID 174658357
(5E)-3-(4-ethoxyphenyl)-5-[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6388432
2-(4-dodecylphenyl)benzo[f]isoindole-1,3-dione
CID 101031398
3-(4-butylphenyl)-5-[(2,3-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4514400

Frequently Asked Questions

What is the IUPAC name of 5-methylidene-3-[4-(4-pentylphenoxy)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-methylidene-3-[4-(4-pentylphenoxy)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 22359822) is 5-methylidene-3-[4-(4-pentylphenoxy)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-methylidene-3-[4-(4-pentylphenoxy)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-methylidene-3-[4-(4-pentylphenoxy)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one is C=C1SC(=S)N(c2ccc(Oc3ccc(CCCCC)cc3)cc2)C1=O.
What is the InChIKey of 5-methylidene-3-[4-(4-pentylphenoxy)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is RDWWYUCBOBLRSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO2S2/c1-3-4-5-6-16-7-11-18(12-8-16)24-19-13-9-17(10-14-19)22-20(23)15(2)26-21(22)25/h7-14H,2-6H2,1H3.
What are the key properties of 5-methylidene-3-[4-(4-pentylphenoxy)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
5-methylidene-3-[4-(4-pentylphenoxy)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 383.54 g/mol, XLogP of 6.09, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylidene-3-[4-(4-pentylphenoxy)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 22359822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).