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

C16H8Cl3NOS2 — CID 99902605

IUPAC(5E)-5-[(3-chlorophenyl)methylidene]-3-(2,4-dichlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C\c2cccc(Cl)c2)SC(=S)N1c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H8Cl3NOS2/c17-10-3-1-2-9(6-10)7-14-15(21)20(16(22)23-14)13-5-4-11(18)8-12(13)19/h1-8H/b14-7+
InChIKeyASLLDXOTOOMZNT-VGOFMYFVSA-N
MW400.74 g/mol
LogP6.05
Rot. Bonds2

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

(5E)-5-[(3-chlorophenyl)methylidene]-3-(2,4-dichlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 99902605) has the molecular formula C16H8Cl3NOS2 and a molecular weight of 400.74 g/mol. Its IUPAC name is (5E)-5-[(3-chlorophenyl)methylidene]-3-(2,4-dichlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(3-chlorophenyl)methylidene]-3-(2,4-dichlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID99902605
Molecular FormulaC16H8Cl3NOS2
Molecular Weight400.74 g/mol
Exact Mass398.91
IUPAC Name(5E)-5-[(3-chlorophenyl)methylidene]-3-(2,4-dichlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C\c2cccc(Cl)c2)SC(=S)N1c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H8Cl3NOS2/c17-10-3-1-2-9(6-10)7-14-15(21)20(16(22)23-14)13-5-4-11(18)8-12(13)19/h1-8H/b14-7+
InChIKeyASLLDXOTOOMZNT-VGOFMYFVSA-N
XLogP6.05
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.74
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)-3-(2,4-dichlorophenyl)-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2296840
5-cinnamylidene-3-(2,4-dichlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2924095
(5E)-3-(2,4-dichlorophenyl)-5-[(2-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2299220
5-[(3-chlorophenyl)methylidene]-3-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4515004
(5E)-3-(2,4-dichlorophenyl)-5-[(4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126334994
5-[(5-chloro-2-methoxyphenyl)methylidene]-3-(2,4-dichlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2922411
(5Z)-3-(2,4-dichlorophenyl)-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 30206663
3-[(5Z)-5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzoic acid
CID 6528327
(5Z)-5-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-(2,4-dichlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126351755
5-[(3-bromo-4-fluorophenyl)methylidene]-3-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2920464
3-(4-chlorophenyl)-5-[(3-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2788993
2-[4-[[3-(2,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 2924268

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3-chlorophenyl)methylidene]-3-(2,4-dichlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(3-chlorophenyl)methylidene]-3-(2,4-dichlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 99902605) is (5E)-5-[(3-chlorophenyl)methylidene]-3-(2,4-dichlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(3-chlorophenyl)methylidene]-3-(2,4-dichlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(3-chlorophenyl)methylidene]-3-(2,4-dichlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C\c2cccc(Cl)c2)SC(=S)N1c1ccc(Cl)cc1Cl.
What is the InChIKey of (5E)-5-[(3-chlorophenyl)methylidene]-3-(2,4-dichlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is ASLLDXOTOOMZNT-VGOFMYFVSA-N. The full InChI is InChI=1S/C16H8Cl3NOS2/c17-10-3-1-2-9(6-10)7-14-15(21)20(16(22)23-14)13-5-4-11(18)8-12(13)19/h1-8H/b14-7+.
What are the key properties of (5E)-5-[(3-chlorophenyl)methylidene]-3-(2,4-dichlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[(3-chlorophenyl)methylidene]-3-(2,4-dichlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 400.74 g/mol, XLogP of 6.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3-chlorophenyl)methylidene]-3-(2,4-dichlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 99902605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).