3-(3-chloro-4-methoxyphenyl)-5-[(2,4-dichlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C17H10Cl3NO2S2 — CID 3506567

IUPAC3-(3-chloro-4-methoxyphenyl)-5-[(2,4-dichlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(N2C(=O)C(=Cc3ccc(Cl)cc3Cl)SC2=S)cc1Cl
InChIInChI=1S/C17H10Cl3NO2S2/c1-23-14-5-4-11(8-13(14)20)21-16(22)15(25-17(21)24)6-9-2-3-10(18)7-12(9)19/h2-8H,1H3
InChIKeyNPHMHDYEUWGZJS-UHFFFAOYSA-N
MW430.77 g/mol
LogP6.06
Rot. Bonds3

About 3-(3-chloro-4-methoxyphenyl)-5-[(2,4-dichlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-(3-chloro-4-methoxyphenyl)-5-[(2,4-dichlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3506567) has the molecular formula C17H10Cl3NO2S2 and a molecular weight of 430.77 g/mol. Its IUPAC name is 3-(3-chloro-4-methoxyphenyl)-5-[(2,4-dichlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-(3-chloro-4-methoxyphenyl)-5-[(2,4-dichlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID3506567
Molecular FormulaC17H10Cl3NO2S2
Molecular Weight430.77 g/mol
Exact Mass428.92
IUPAC Name3-(3-chloro-4-methoxyphenyl)-5-[(2,4-dichlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(N2C(=O)C(=Cc3ccc(Cl)cc3Cl)SC2=S)cc1Cl
InChIInChI=1S/C17H10Cl3NO2S2/c1-23-14-5-4-11(8-13(14)20)21-16(22)15(25-17(21)24)6-9-2-3-10(18)7-12(9)19/h2-8H,1H3
InChIKeyNPHMHDYEUWGZJS-UHFFFAOYSA-N
XLogP6.06
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.77
LogP ≤ 56.06
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-[(2,4-dichlorophenyl)methylidene]-3-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4048302
(5E)-3-(3-chlorophenyl)-2-sulfanylidene-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 18773985
5-[(5-chloro-2-methoxyphenyl)methylidene]-3-(2,4-dichlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2922411
3-(4-chlorophenyl)-5-[(2,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1347612
(5E)-3-(3-chloro-4-methoxyphenyl)-5-[(1-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1498688
(5E)-3-(3-chloro-4-methoxyphenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1498607
3-(3-chloro-4-fluorophenyl)-5-[(2,3-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3674125
(5Z)-3-(4-bromo-3-chlorophenyl)-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126338221
(5Z)-3-(3-chloro-4-methoxyphenyl)-5-[(Z)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126335426
(5E)-3-(3-chloro-4-fluorophenyl)-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 2021205
2-[4-[(E)-[3-(3-chloro-4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 126348134
(5E)-3-(3-chloro-4-methoxyphenyl)-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2719607

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methoxyphenyl)-5-[(2,4-dichlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-(3-chloro-4-methoxyphenyl)-5-[(2,4-dichlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3506567) is 3-(3-chloro-4-methoxyphenyl)-5-[(2,4-dichlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-(3-chloro-4-methoxyphenyl)-5-[(2,4-dichlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-(3-chloro-4-methoxyphenyl)-5-[(2,4-dichlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(N2C(=O)C(=Cc3ccc(Cl)cc3Cl)SC2=S)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-methoxyphenyl)-5-[(2,4-dichlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is NPHMHDYEUWGZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Cl3NO2S2/c1-23-14-5-4-11(8-13(14)20)21-16(22)15(25-17(21)24)6-9-2-3-10(18)7-12(9)19/h2-8H,1H3.
What are the key properties of 3-(3-chloro-4-methoxyphenyl)-5-[(2,4-dichlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-(3-chloro-4-methoxyphenyl)-5-[(2,4-dichlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 430.77 g/mol, XLogP of 6.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methoxyphenyl)-5-[(2,4-dichlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3506567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).