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

C18H12Cl3NO3S2 — CID 2273907

IUPAC(5E)-5-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1cc(/C=C2/SC(=S)NC2=O)cc(Cl)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H12Cl3NO3S2/c1-24-14-5-9(6-15-17(23)22-18(26)27-15)4-13(21)16(14)25-8-10-2-3-11(19)7-12(10)20/h2-7H,8H2,1H3,(H,22,23,26)/b15-6+
InChIKeyBKWVMGATKHYDOJ-GIDUJCDVSA-N
MW460.79 g/mol
LogP5.72
Rot. Bonds5

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

(5E)-5-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2273907) has the molecular formula C18H12Cl3NO3S2 and a molecular weight of 460.79 g/mol. Its IUPAC name is (5E)-5-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2273907
Molecular FormulaC18H12Cl3NO3S2
Molecular Weight460.79 g/mol
Exact Mass458.93
IUPAC Name(5E)-5-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1cc(/C=C2/SC(=S)NC2=O)cc(Cl)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H12Cl3NO3S2/c1-24-14-5-9(6-15-17(23)22-18(26)27-15)4-13(21)16(14)25-8-10-2-3-11(19)7-12(10)20/h2-7H,8H2,1H3,(H,22,23,26)/b15-6+
InChIKeyBKWVMGATKHYDOJ-GIDUJCDVSA-N
XLogP5.72
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.79
LogP ≤ 55.72
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2273907) is (5E)-5-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1cc(/C=C2/SC(=S)NC2=O)cc(Cl)c1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of (5E)-5-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is BKWVMGATKHYDOJ-GIDUJCDVSA-N. The full InChI is InChI=1S/C18H12Cl3NO3S2/c1-24-14-5-9(6-15-17(23)22-18(26)27-15)4-13(21)16(14)25-8-10-2-3-11(19)7-12(10)20/h2-7H,8H2,1H3,(H,22,23,26)/b15-6+.
What are the key properties of (5E)-5-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 460.79 g/mol, XLogP of 5.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2273907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).