5-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one

C21H20ClNO3S2 — CID 1228109

IUPAC5-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCN1C(=O)C(=Cc2cccc(OC)c2OCc2ccc(Cl)cc2)SC1=S
InChIInChI=1S/C21H20ClNO3S2/c1-3-11-23-20(24)18(28-21(23)27)12-15-5-4-6-17(25-2)19(15)26-13-14-7-9-16(22)10-8-14/h4-10,12H,3,11,13H2,1-2H3
InChIKeyXWSQDDPYYWYWBO-UHFFFAOYSA-N
MW433.98 g/mol
LogP5.54
Rot. Bonds7

About 5-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one

5-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1228109) has the molecular formula C21H20ClNO3S2 and a molecular weight of 433.98 g/mol. Its IUPAC name is 5-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID1228109
Molecular FormulaC21H20ClNO3S2
Molecular Weight433.98 g/mol
Exact Mass433.06
IUPAC Name5-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCN1C(=O)C(=Cc2cccc(OC)c2OCc2ccc(Cl)cc2)SC1=S
InChIInChI=1S/C21H20ClNO3S2/c1-3-11-23-20(24)18(28-21(23)27)12-15-5-4-6-17(25-2)19(15)26-13-14-7-9-16(22)10-8-14/h4-10,12H,3,11,13H2,1-2H3
InChIKeyXWSQDDPYYWYWBO-UHFFFAOYSA-N
XLogP5.54
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.98
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[5-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 4123092
(5E)-5-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126351366
(5E)-5-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-[(3-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124665265
(5Z)-3-benzyl-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126347351
(5Z)-5-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5293302
3-benzyl-5-[(2,3-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2871282
(5Z)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126060262
3-[(5Z)-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 9153059
2-[(5Z)-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 9153000
2-[5-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide
CID 4589726
2-[(5E)-5-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
CID 126171425
(5Z)-3-(2,4-dichlorophenyl)-5-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126338397

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1228109) is 5-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCCN1C(=O)C(=Cc2cccc(OC)c2OCc2ccc(Cl)cc2)SC1=S.
What is the InChIKey of 5-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is XWSQDDPYYWYWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO3S2/c1-3-11-23-20(24)18(28-21(23)27)12-15-5-4-6-17(25-2)19(15)26-13-14-7-9-16(22)10-8-14/h4-10,12H,3,11,13H2,1-2H3.
What are the key properties of 5-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 433.98 g/mol, XLogP of 5.54, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1228109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).