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

C18H14Cl2N2O2S2 — CID 6032947

IUPAC(5E)-5-[(2,4-dichlorophenyl)methylidene]-3-[(2-methoxyanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccccc1NCN1C(=O)/C(=C\c2ccc(Cl)cc2Cl)SC1=S
InChIInChI=1S/C18H14Cl2N2O2S2/c1-24-15-5-3-2-4-14(15)21-10-22-17(23)16(26-18(22)25)8-11-6-7-12(19)9-13(11)20/h2-9,21H,10H2,1H3/b16-8+
InChIKeyITVOPYFOMONAJL-LZYBPNLTSA-N
MW425.36 g/mol
LogP5.27
Rot. Bonds5

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

(5E)-5-[(2,4-dichlorophenyl)methylidene]-3-[(2-methoxyanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6032947) has the molecular formula C18H14Cl2N2O2S2 and a molecular weight of 425.36 g/mol. Its IUPAC name is (5E)-5-[(2,4-dichlorophenyl)methylidene]-3-[(2-methoxyanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(2,4-dichlorophenyl)methylidene]-3-[(2-methoxyanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID6032947
Molecular FormulaC18H14Cl2N2O2S2
Molecular Weight425.36 g/mol
Exact Mass423.99
IUPAC Name(5E)-5-[(2,4-dichlorophenyl)methylidene]-3-[(2-methoxyanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccccc1NCN1C(=O)/C(=C\c2ccc(Cl)cc2Cl)SC1=S
InChIInChI=1S/C18H14Cl2N2O2S2/c1-24-15-5-3-2-4-14(15)21-10-22-17(23)16(26-18(22)25)8-11-6-7-12(19)9-13(11)20/h2-9,21H,10H2,1H3/b16-8+
InChIKeyITVOPYFOMONAJL-LZYBPNLTSA-N
XLogP5.27
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.36
LogP ≤ 55.27
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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Related Compounds

(5Z)-5-[(2-chlorophenyl)methylidene]-3-[(2-methoxyanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 46502410
3-[(2,5-dichloroanilino)methyl]-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 171132198
(5E)-3-[(2-chloroanilino)methyl]-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1354611
(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-3-[(2-methoxyanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6072624
5-[(3,4-dichlorophenyl)methylidene]-3-[(2-ethoxyanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5112247
5-[(2,4-dichlorophenyl)methylidene]-3-[2-(4-methoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4515022
(5Z)-3-butyl-5-[(2,4-dichlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2145727
N-(5-chloro-2-hydroxyphenyl)-3-[5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 4757837
(5Z)-3-[(2,5-dichloroanilino)methyl]-5-[(2,4-dichlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 6088421
3-(3-chloro-4-methoxyphenyl)-5-[(2,4-dichlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3506567
N-(2-methoxyphenyl)-3-[5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 4757799
N'-[2-(2,4-dichlorophenoxy)acetyl]-3-[5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanehydrazide
CID 2855920

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(2,4-dichlorophenyl)methylidene]-3-[(2-methoxyanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(2,4-dichlorophenyl)methylidene]-3-[(2-methoxyanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6032947) is (5E)-5-[(2,4-dichlorophenyl)methylidene]-3-[(2-methoxyanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(2,4-dichlorophenyl)methylidene]-3-[(2-methoxyanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(2,4-dichlorophenyl)methylidene]-3-[(2-methoxyanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccccc1NCN1C(=O)/C(=C\c2ccc(Cl)cc2Cl)SC1=S.
What is the InChIKey of (5E)-5-[(2,4-dichlorophenyl)methylidene]-3-[(2-methoxyanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is ITVOPYFOMONAJL-LZYBPNLTSA-N. The full InChI is InChI=1S/C18H14Cl2N2O2S2/c1-24-15-5-3-2-4-14(15)21-10-22-17(23)16(26-18(22)25)8-11-6-7-12(19)9-13(11)20/h2-9,21H,10H2,1H3/b16-8+.
What are the key properties of (5E)-5-[(2,4-dichlorophenyl)methylidene]-3-[(2-methoxyanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[(2,4-dichlorophenyl)methylidene]-3-[(2-methoxyanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 425.36 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(2,4-dichlorophenyl)methylidene]-3-[(2-methoxyanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6032947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).