(5E)-5-[[4-(diethylamino)phenyl]methylidene]-3-[(E)-(3-nitrophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one

C21H20N4O3S2 — CID 122713494

IUPAC(5E)-5-[[4-(diethylamino)phenyl]methylidene]-3-[(E)-(3-nitrophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN(CC)c1ccc(/C=C2/SC(=S)N(/N=C/c3cccc([N+](=O)[O-])c3)C2=O)cc1
InChIInChI=1S/C21H20N4O3S2/c1-3-23(4-2)17-10-8-15(9-11-17)13-19-20(26)24(21(29)30-19)22-14-16-6-5-7-18(12-16)25(27)28/h5-14H,3-4H2,1-2H3/b19-13+,22-14+
InChIKeyAWMKYUYBYQSMDM-QTLAEQSKSA-N
MW440.55 g/mol
LogP4.68
Rot. Bonds7

About (5E)-5-[[4-(diethylamino)phenyl]methylidene]-3-[(E)-(3-nitrophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[[4-(diethylamino)phenyl]methylidene]-3-[(E)-(3-nitrophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 122713494) has the molecular formula C21H20N4O3S2 and a molecular weight of 440.55 g/mol. Its IUPAC name is (5E)-5-[[4-(diethylamino)phenyl]methylidene]-3-[(E)-(3-nitrophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[4-(diethylamino)phenyl]methylidene]-3-[(E)-(3-nitrophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID122713494
Molecular FormulaC21H20N4O3S2
Molecular Weight440.55 g/mol
Exact Mass440.10
IUPAC Name(5E)-5-[[4-(diethylamino)phenyl]methylidene]-3-[(E)-(3-nitrophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN(CC)c1ccc(/C=C2/SC(=S)N(/N=C/c3cccc([N+](=O)[O-])c3)C2=O)cc1
InChIInChI=1S/C21H20N4O3S2/c1-3-23(4-2)17-10-8-15(9-11-17)13-19-20(26)24(21(29)30-19)22-14-16-6-5-7-18(12-16)25(27)28/h5-14H,3-4H2,1-2H3/b19-13+,22-14+
InChIKeyAWMKYUYBYQSMDM-QTLAEQSKSA-N
XLogP4.68
TPSA79.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

(5E)-3-[(E)-(4-bromophenyl)methylideneamino]-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713359
(5E)-3-[(E)-[4-(diethylamino)phenyl]methylideneamino]-5-[(5-nitrofuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713582
(5E)-3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713093
(5Z)-5-[(4-nitrophenyl)methylidene]-3-[(E)-(4-nitrophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 11835353
(5E)-5-(furan-2-ylmethylidene)-3-[(E)-(3-nitrophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713505
4-[(E)-[3-[(E)-[4-(diethylamino)phenyl]methylideneamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzonitrile
CID 122713598
(5E)-3-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 137120164
(5E)-3-[(E)-[4-(diethylamino)phenyl]methylideneamino]-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713594
(5E)-5-[(3-nitrophenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50870184
(5Z)-3-ethyl-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6988233
(5E)-5-[[4-(diethylamino)phenyl]methylidene]-3-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713442
(5E)-5-benzylidene-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 137120217

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[4-(diethylamino)phenyl]methylidene]-3-[(E)-(3-nitrophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[[4-(diethylamino)phenyl]methylidene]-3-[(E)-(3-nitrophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 122713494) is (5E)-5-[[4-(diethylamino)phenyl]methylidene]-3-[(E)-(3-nitrophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[[4-(diethylamino)phenyl]methylidene]-3-[(E)-(3-nitrophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[[4-(diethylamino)phenyl]methylidene]-3-[(E)-(3-nitrophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one is CCN(CC)c1ccc(/C=C2/SC(=S)N(/N=C/c3cccc([N+](=O)[O-])c3)C2=O)cc1.
What is the InChIKey of (5E)-5-[[4-(diethylamino)phenyl]methylidene]-3-[(E)-(3-nitrophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is AWMKYUYBYQSMDM-QTLAEQSKSA-N. The full InChI is InChI=1S/C21H20N4O3S2/c1-3-23(4-2)17-10-8-15(9-11-17)13-19-20(26)24(21(29)30-19)22-14-16-6-5-7-18(12-16)25(27)28/h5-14H,3-4H2,1-2H3/b19-13+,22-14+.
What are the key properties of (5E)-5-[[4-(diethylamino)phenyl]methylidene]-3-[(E)-(3-nitrophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[[4-(diethylamino)phenyl]methylidene]-3-[(E)-(3-nitrophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 440.55 g/mol, XLogP of 4.68, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[4-(diethylamino)phenyl]methylidene]-3-[(E)-(3-nitrophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 122713494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).