4-[[4-(diethylamino)phenyl]methylideneamino]-N-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzamide

C21H22N4O2S2 — CID 3719233

IUPAC4-[[4-(diethylamino)phenyl]methylideneamino]-N-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzamide
SMILESCCN(CC)c1ccc(/C=N/c2ccc(C(=O)NN3C(=O)CSC3=S)cc2)cc1
InChIInChI=1S/C21H22N4O2S2/c1-3-24(4-2)18-11-5-15(6-12-18)13-22-17-9-7-16(8-10-17)20(27)23-25-19(26)14-29-21(25)28/h5-13H,3-4,14H2,1-2H3,(H,23,27)/b22-13+
InChIKeyFSIMWNMRSNZNCO-LPYMAVHISA-N
MW426.57 g/mol
LogP3.79
Rot. Bonds7

About 4-[[4-(diethylamino)phenyl]methylideneamino]-N-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzamide

4-[[4-(diethylamino)phenyl]methylideneamino]-N-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzamide (PubChem CID 3719233) has the molecular formula C21H22N4O2S2 and a molecular weight of 426.57 g/mol. Its IUPAC name is 4-[[4-(diethylamino)phenyl]methylideneamino]-N-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzamide.

Molecular Properties

Compound Name4-[[4-(diethylamino)phenyl]methylideneamino]-N-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzamide
PubChem CID3719233
Molecular FormulaC21H22N4O2S2
Molecular Weight426.57 g/mol
Exact Mass426.12
IUPAC Name4-[[4-(diethylamino)phenyl]methylideneamino]-N-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzamide
SMILESCCN(CC)c1ccc(/C=N/c2ccc(C(=O)NN3C(=O)CSC3=S)cc2)cc1
InChIInChI=1S/C21H22N4O2S2/c1-3-24(4-2)18-11-5-15(6-12-18)13-22-17-9-7-16(8-10-17)20(27)23-25-19(26)14-29-21(25)28/h5-13H,3-4,14H2,1-2H3,(H,23,27)/b22-13+
InChIKeyFSIMWNMRSNZNCO-LPYMAVHISA-N
XLogP3.79
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.57
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[[4-(diethylamino)phenyl]methylideneamino]benzoyl]amino]acetic acid
CID 7207787
4-[(2-hydroxy-5-nitrophenyl)methylideneamino]-N-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzamide
CID 3706197
N-[4-[[4-(diethylamino)phenyl]methylideneamino]phenyl]sulfonylacetamide
CID 1284363
N-[(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methoxybenzamide
CID 46495331
4-bromo-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]benzamide
CID 5373596
4-N-[(E)-[4-(diethylamino)phenyl]methylideneamino]benzene-1,4-dicarboxamide
CID 164880526
N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-4-hydroxybenzamide
CID 5410903
4-chloro-N-[[4-(diethylamino)phenyl]methylideneamino]benzamide
CID 872196
[2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 4-(diethylamino)benzoate
CID 7260755
N-[4-[4-[[4-(diethylamino)phenyl]methylideneamino]phenyl]sulfanylphenyl]hydroxylamine
CID 89343522
methyl 4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]benzoate
CID 6909012
N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-4-methoxybenzamide
CID 5372104

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(diethylamino)phenyl]methylideneamino]-N-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzamide?
The IUPAC name of 4-[[4-(diethylamino)phenyl]methylideneamino]-N-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzamide (CID 3719233) is 4-[[4-(diethylamino)phenyl]methylideneamino]-N-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzamide.
What is the SMILES notation for 4-[[4-(diethylamino)phenyl]methylideneamino]-N-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzamide?
The canonical SMILES for 4-[[4-(diethylamino)phenyl]methylideneamino]-N-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzamide is CCN(CC)c1ccc(/C=N/c2ccc(C(=O)NN3C(=O)CSC3=S)cc2)cc1.
What is the InChIKey of 4-[[4-(diethylamino)phenyl]methylideneamino]-N-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzamide?
The InChIKey is FSIMWNMRSNZNCO-LPYMAVHISA-N. The full InChI is InChI=1S/C21H22N4O2S2/c1-3-24(4-2)18-11-5-15(6-12-18)13-22-17-9-7-16(8-10-17)20(27)23-25-19(26)14-29-21(25)28/h5-13H,3-4,14H2,1-2H3,(H,23,27)/b22-13+.
What are the key properties of 4-[[4-(diethylamino)phenyl]methylideneamino]-N-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzamide?
4-[[4-(diethylamino)phenyl]methylideneamino]-N-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzamide has a molecular weight of 426.57 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(diethylamino)phenyl]methylideneamino]-N-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzamide is sourced from PubChem (CID 3719233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).