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

C25H20ClNO2S2 — CID 4514511

IUPAC5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-(2-ethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCc1ccccc1N1C(=O)C(=Cc2ccccc2OCc2ccccc2Cl)SC1=S
InChIInChI=1S/C25H20ClNO2S2/c1-2-17-9-4-7-13-21(17)27-24(28)23(31-25(27)30)15-18-10-5-8-14-22(18)29-16-19-11-3-6-12-20(19)26/h3-15H,2,16H2,1H3
InChIKeyKYBHMIKBSSUYAT-UHFFFAOYSA-N
MW466.03 g/mol
LogP6.89
Rot. Bonds6

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

5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-(2-ethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4514511) has the molecular formula C25H20ClNO2S2 and a molecular weight of 466.03 g/mol. Its IUPAC name is 5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-(2-ethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-(2-ethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID4514511
Molecular FormulaC25H20ClNO2S2
Molecular Weight466.03 g/mol
Exact Mass465.06
IUPAC Name5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-(2-ethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCc1ccccc1N1C(=O)C(=Cc2ccccc2OCc2ccccc2Cl)SC1=S
InChIInChI=1S/C25H20ClNO2S2/c1-2-17-9-4-7-13-21(17)27-24(28)23(31-25(27)30)15-18-10-5-8-14-22(18)29-16-19-11-3-6-12-20(19)26/h3-15H,2,16H2,1H3
InChIKeyKYBHMIKBSSUYAT-UHFFFAOYSA-N
XLogP6.89
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.03
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(5Z)-5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-(2-ethylphenyl)-1,3-thiazolidine-2,4-dione
CID 18836896
5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4514517
(5Z)-5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6528166
(5Z)-5-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126347943
(5Z)-3-(2-chlorophenyl)-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6176686
(5E)-3-(2,4-dichlorophenyl)-5-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126333010
(5Z)-5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-(4-ethoxyphenyl)-1,3-thiazolidine-2,4-dione
CID 18839679
5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4514508
(5Z)-5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-(4-hydroxyphenyl)-1,3-thiazolidine-2,4-dione
CID 18840262
2-[(5Z)-5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 6516302
5-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4071379
(5E)-5-[[2-[(2,6-dichlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2198745

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-(2-ethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-(2-ethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4514511) is 5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-(2-ethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-(2-ethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-(2-ethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CCc1ccccc1N1C(=O)C(=Cc2ccccc2OCc2ccccc2Cl)SC1=S.
What is the InChIKey of 5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-(2-ethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is KYBHMIKBSSUYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClNO2S2/c1-2-17-9-4-7-13-21(17)27-24(28)23(31-25(27)30)15-18-10-5-8-14-22(18)29-16-19-11-3-6-12-20(19)26/h3-15H,2,16H2,1H3.
What are the key properties of 5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-(2-ethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-(2-ethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 466.03 g/mol, XLogP of 6.89, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-(2-ethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4514511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).