(5Z)-3-(4-ethylphenyl)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C27H33NO3S2 — CID 6136178

IUPAC(5Z)-3-(4-ethylphenyl)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCCCCCCOc1ccc(/C=C2\SC(=S)N(c3ccc(CC)cc3)C2=O)cc1OC
InChIInChI=1S/C27H33NO3S2/c1-4-6-7-8-9-10-17-31-23-16-13-21(18-24(23)30-3)19-25-26(29)28(27(32)33-25)22-14-11-20(5-2)12-15-22/h11-16,18-19H,4-10,17H2,1-3H3/b25-19-
InChIKeyLOMDUGFEWJLNOE-PLRJNAJWSA-N
MW483.70 g/mol
LogP7.40
Rot. Bonds12

About (5Z)-3-(4-ethylphenyl)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-(4-ethylphenyl)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6136178) has the molecular formula C27H33NO3S2 and a molecular weight of 483.70 g/mol. Its IUPAC name is (5Z)-3-(4-ethylphenyl)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-(4-ethylphenyl)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID6136178
Molecular FormulaC27H33NO3S2
Molecular Weight483.70 g/mol
Exact Mass483.19
IUPAC Name(5Z)-3-(4-ethylphenyl)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCCCCCCOc1ccc(/C=C2\SC(=S)N(c3ccc(CC)cc3)C2=O)cc1OC
InChIInChI=1S/C27H33NO3S2/c1-4-6-7-8-9-10-17-31-23-16-13-21(18-24(23)30-3)19-25-26(29)28(27(32)33-25)22-14-11-20(5-2)12-15-22/h11-16,18-19H,4-10,17H2,1-3H3/b25-19-
InChIKeyLOMDUGFEWJLNOE-PLRJNAJWSA-N
XLogP7.40
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.70
LogP ≤ 57.40
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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Related Compounds

(5Z)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-3-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126355629
(5Z)-3-(4-butylphenyl)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 18837095
methyl 4-[(5Z)-5-[(3-methoxy-4-propoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 19173966
5-[[3-methoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3999139
(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1352202
(5Z)-3-(4-ethylphenyl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6528379
4-[(5Z)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-hydroxybenzoic acid
CID 6206475
[4-[[3-(4-ethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate
CID 1310305
2-[4-[(E)-[3-(4-ethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]butanoic acid
CID 43862947
2-[(5E)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 45054037
(5E)-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126334847
ethyl 3-[(5Z)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 19174554

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(4-ethylphenyl)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-(4-ethylphenyl)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6136178) is (5Z)-3-(4-ethylphenyl)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-(4-ethylphenyl)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-(4-ethylphenyl)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCCCCCOc1ccc(/C=C2\SC(=S)N(c3ccc(CC)cc3)C2=O)cc1OC.
What is the InChIKey of (5Z)-3-(4-ethylphenyl)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is LOMDUGFEWJLNOE-PLRJNAJWSA-N. The full InChI is InChI=1S/C27H33NO3S2/c1-4-6-7-8-9-10-17-31-23-16-13-21(18-24(23)30-3)19-25-26(29)28(27(32)33-25)22-14-11-20(5-2)12-15-22/h11-16,18-19H,4-10,17H2,1-3H3/b25-19-.
What are the key properties of (5Z)-3-(4-ethylphenyl)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-(4-ethylphenyl)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 483.70 g/mol, XLogP of 7.40, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(4-ethylphenyl)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6136178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).