N-[5-[[4-(dimethylamino)phenyl]methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]-3-nitrobenzamide

C19H16N4O4S2 — CID 3499224

IUPACN-[5-[[4-(dimethylamino)phenyl]methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]-3-nitrobenzamide
SMILESCN(C)c1ccc(C=C2SC(=O)N(NC(=O)c3cccc([N+](=O)[O-])c3)C2=S)cc1
InChIInChI=1S/C19H16N4O4S2/c1-21(2)14-8-6-12(7-9-14)10-16-18(28)22(19(25)29-16)20-17(24)13-4-3-5-15(11-13)23(26)27/h3-11H,1-2H3,(H,20,24)
InChIKeyOCWJAPIMRDIPLV-UHFFFAOYSA-N
MW428.50 g/mol
LogP3.84
Rot. Bonds5

About N-[5-[[4-(dimethylamino)phenyl]methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]-3-nitrobenzamide

N-[5-[[4-(dimethylamino)phenyl]methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]-3-nitrobenzamide (PubChem CID 3499224) has the molecular formula C19H16N4O4S2 and a molecular weight of 428.50 g/mol. Its IUPAC name is N-[5-[[4-(dimethylamino)phenyl]methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[5-[[4-(dimethylamino)phenyl]methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]-3-nitrobenzamide
PubChem CID3499224
Molecular FormulaC19H16N4O4S2
Molecular Weight428.50 g/mol
Exact Mass428.06
IUPAC NameN-[5-[[4-(dimethylamino)phenyl]methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]-3-nitrobenzamide
SMILESCN(C)c1ccc(C=C2SC(=O)N(NC(=O)c3cccc([N+](=O)[O-])c3)C2=S)cc1
InChIInChI=1S/C19H16N4O4S2/c1-21(2)14-8-6-12(7-9-14)10-16-18(28)22(19(25)29-16)20-17(24)13-4-3-5-15(11-13)23(26)27/h3-11H,1-2H3,(H,20,24)
InChIKeyOCWJAPIMRDIPLV-UHFFFAOYSA-N
XLogP3.84
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_rhod_E(8)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-nitro-N-[(5E)-5-[(4-nitrophenyl)methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 6201045
N-[5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-nitrobenzamide
CID 2852049
2-[4-[(E)-[3-[(3-nitrobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid
CID 43862052
(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 177382559
N-[4-(dimethylamino)phenyl]-3-nitrobenzamide
CID 870378
N-[(5E)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-nitrobenzamide
CID 122712915
5-[[4-(dimethylamino)phenyl]methylidene]-3-phenyl-4-sulfanylidene-1,3-thiazolidin-2-one
CID 23988103
methyl 4-[[3-[(4-nitrobenzoyl)amino]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 2884630
[2-methoxy-4-[[3-[(4-methylbenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-nitrobenzoate
CID 4107773
N-[5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methoxybenzamide
CID 5239419
N'-[3-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-3-nitrobenzohydrazide
CID 6866031
N-[(5E)-5-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 126185372

Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-(dimethylamino)phenyl]methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]-3-nitrobenzamide?
The IUPAC name of N-[5-[[4-(dimethylamino)phenyl]methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]-3-nitrobenzamide (CID 3499224) is N-[5-[[4-(dimethylamino)phenyl]methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]-3-nitrobenzamide.
What is the SMILES notation for N-[5-[[4-(dimethylamino)phenyl]methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]-3-nitrobenzamide?
The canonical SMILES for N-[5-[[4-(dimethylamino)phenyl]methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]-3-nitrobenzamide is CN(C)c1ccc(C=C2SC(=O)N(NC(=O)c3cccc([N+](=O)[O-])c3)C2=S)cc1.
What is the InChIKey of N-[5-[[4-(dimethylamino)phenyl]methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]-3-nitrobenzamide?
The InChIKey is OCWJAPIMRDIPLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O4S2/c1-21(2)14-8-6-12(7-9-14)10-16-18(28)22(19(25)29-16)20-17(24)13-4-3-5-15(11-13)23(26)27/h3-11H,1-2H3,(H,20,24).
What are the key properties of N-[5-[[4-(dimethylamino)phenyl]methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]-3-nitrobenzamide?
N-[5-[[4-(dimethylamino)phenyl]methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]-3-nitrobenzamide has a molecular weight of 428.50 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-(dimethylamino)phenyl]methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]-3-nitrobenzamide is sourced from PubChem (CID 3499224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).