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

C25H20ClNO2S2 — CID 4514517

IUPAC5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc(C)c(N2C(=O)C(=Cc3ccccc3OCc3ccccc3Cl)SC2=S)c1
InChIInChI=1S/C25H20ClNO2S2/c1-16-11-12-17(2)21(13-16)27-24(28)23(31-25(27)30)14-18-7-4-6-10-22(18)29-15-19-8-3-5-9-20(19)26/h3-14H,15H2,1-2H3
InChIKeyGKXVUWXYOCMUNV-UHFFFAOYSA-N
MW466.03 g/mol
LogP6.94
Rot. Bonds5

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

5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4514517) 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-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID4514517
Molecular FormulaC25H20ClNO2S2
Molecular Weight466.03 g/mol
Exact Mass465.06
IUPAC Name5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc(C)c(N2C(=O)C(=Cc3ccccc3OCc3ccccc3Cl)SC2=S)c1
InChIInChI=1S/C25H20ClNO2S2/c1-16-11-12-17(2)21(13-16)27-24(28)23(31-25(27)30)14-18-7-4-6-10-22(18)29-15-19-8-3-5-9-20(19)26/h3-14H,15H2,1-2H3
InChIKeyGKXVUWXYOCMUNV-UHFFFAOYSA-N
XLogP6.94
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.03
LogP ≤ 56.94
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

5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-(2-ethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4514511
(5Z)-5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6528166
(5E)-5-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-3-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50871393
3-(2,5-dimethylphenyl)-5-[(2-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4514280
(5Z)-5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-(2-ethylphenyl)-1,3-thiazolidine-2,4-dione
CID 18836896
5-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4071379
(5Z)-5-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126339747
(5Z)-5-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126347943
(5E)-3-(2,4-dichlorophenyl)-5-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126333010
3-[(5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzoic acid
CID 6528217
2-[2-[(E)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 27415812
5-[[2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2922402

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4514517) is 5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc(C)c(N2C(=O)C(=Cc3ccccc3OCc3ccccc3Cl)SC2=S)c1.
What is the InChIKey of 5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is GKXVUWXYOCMUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClNO2S2/c1-16-11-12-17(2)21(13-16)27-24(28)23(31-25(27)30)14-18-7-4-6-10-22(18)29-15-19-8-3-5-9-20(19)26/h3-14H,15H2,1-2H3.
What are the key properties of 5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 466.03 g/mol, XLogP of 6.94, 5 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-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4514517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).