(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-3-[(2-methoxyanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

C22H25N3O2S2 — CID 6072624

IUPAC(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-3-[(2-methoxyanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN(CC)c1ccc(/C=C2\SC(=S)N(CNc3ccccc3OC)C2=O)cc1
InChIInChI=1S/C22H25N3O2S2/c1-4-24(5-2)17-12-10-16(11-13-17)14-20-21(26)25(22(28)29-20)15-23-18-8-6-7-9-19(18)27-3/h6-14,23H,4-5,15H2,1-3H3/b20-14-
InChIKeyHDWHDIDYNKRLMW-ZHZULCJRSA-N
MW427.60 g/mol
LogP4.81
Rot. Bonds8

About (5Z)-5-[[4-(diethylamino)phenyl]methylidene]-3-[(2-methoxyanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-3-[(2-methoxyanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6072624) has the molecular formula C22H25N3O2S2 and a molecular weight of 427.60 g/mol. Its IUPAC name is (5Z)-5-[[4-(diethylamino)phenyl]methylidene]-3-[(2-methoxyanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-3-[(2-methoxyanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID6072624
Molecular FormulaC22H25N3O2S2
Molecular Weight427.60 g/mol
Exact Mass427.14
IUPAC Name(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-3-[(2-methoxyanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN(CC)c1ccc(/C=C2\SC(=S)N(CNc3ccccc3OC)C2=O)cc1
InChIInChI=1S/C22H25N3O2S2/c1-4-24(5-2)17-12-10-16(11-13-17)14-20-21(26)25(22(28)29-20)15-23-18-8-6-7-9-19(18)27-3/h6-14,23H,4-5,15H2,1-3H3/b20-14-
InChIKeyHDWHDIDYNKRLMW-ZHZULCJRSA-N
XLogP4.81
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.60
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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

2-[(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methoxyphenyl)acetamide
CID 126206746
(5Z)-5-[(2-chlorophenyl)methylidene]-3-[(2-methoxyanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 46502410
(5Z)-3-[(4-bromoanilino)methyl]-5-[[4-(diethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 56696500
(5E)-3-[(4-bromoanilino)methyl]-5-[[4-(diethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 99902744
(5E)-5-[(2,4-dichlorophenyl)methylidene]-3-[(2-methoxyanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6032947
5-[(3,4-dichlorophenyl)methylidene]-3-[(2-ethoxyanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5112247
(5E)-3-[(2-chloroanilino)methyl]-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1354611
3-[(2-methoxyanilino)methyl]-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2849313
3-(anilinomethyl)-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3405628
(5E)-3-[(2-chloroanilino)methyl]-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5373320
3-[(3-chloro-4-methoxyanilino)methyl]-5-[[4-(diethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 2872009
N-[(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methoxybenzamide
CID 46495331

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[4-(diethylamino)phenyl]methylidene]-3-[(2-methoxyanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[4-(diethylamino)phenyl]methylidene]-3-[(2-methoxyanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6072624) is (5Z)-5-[[4-(diethylamino)phenyl]methylidene]-3-[(2-methoxyanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[4-(diethylamino)phenyl]methylidene]-3-[(2-methoxyanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[4-(diethylamino)phenyl]methylidene]-3-[(2-methoxyanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is CCN(CC)c1ccc(/C=C2\SC(=S)N(CNc3ccccc3OC)C2=O)cc1.
What is the InChIKey of (5Z)-5-[[4-(diethylamino)phenyl]methylidene]-3-[(2-methoxyanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is HDWHDIDYNKRLMW-ZHZULCJRSA-N. The full InChI is InChI=1S/C22H25N3O2S2/c1-4-24(5-2)17-12-10-16(11-13-17)14-20-21(26)25(22(28)29-20)15-23-18-8-6-7-9-19(18)27-3/h6-14,23H,4-5,15H2,1-3H3/b20-14-.
What are the key properties of (5Z)-5-[[4-(diethylamino)phenyl]methylidene]-3-[(2-methoxyanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-3-[(2-methoxyanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 427.60 g/mol, XLogP of 4.81, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-(diethylamino)phenyl]methylidene]-3-[(2-methoxyanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6072624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).