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

C20H19N3O3S2 — CID 2882943

IUPAC3-[4-(diethylamino)phenyl]-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN(CC)c1ccc(N2C(=O)C(=Cc3ccccc3[N+](=O)[O-])SC2=S)cc1
InChIInChI=1S/C20H19N3O3S2/c1-3-21(4-2)15-9-11-16(12-10-15)22-19(24)18(28-20(22)27)13-14-7-5-6-8-17(14)23(25)26/h5-13H,3-4H2,1-2H3
InChIKeyWEFYWFCTYAZNJD-UHFFFAOYSA-N
MW413.52 g/mol
LogP4.85
Rot. Bonds6

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

3-[4-(diethylamino)phenyl]-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2882943) has the molecular formula C20H19N3O3S2 and a molecular weight of 413.52 g/mol. Its IUPAC name is 3-[4-(diethylamino)phenyl]-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-[4-(diethylamino)phenyl]-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2882943
Molecular FormulaC20H19N3O3S2
Molecular Weight413.52 g/mol
Exact Mass413.09
IUPAC Name3-[4-(diethylamino)phenyl]-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN(CC)c1ccc(N2C(=O)C(=Cc3ccccc3[N+](=O)[O-])SC2=S)cc1
InChIInChI=1S/C20H19N3O3S2/c1-3-21(4-2)15-9-11-16(12-10-15)22-19(24)18(28-20(22)27)13-14-7-5-6-8-17(14)23(25)26/h5-13H,3-4H2,1-2H3
InChIKeyWEFYWFCTYAZNJD-UHFFFAOYSA-N
XLogP4.85
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'ene_rhod_A(235)', '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-(4-ethoxyphenyl)-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1364174
N-[4-[(5E)-5-[(2-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetamide
CID 2143033
3-(4-acetylphenyl)-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4515169
2-[(Z)-[3-[4-(diethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 7559681
3-(3-methylphenyl)-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1352673
2-nitro-6-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenolate
CID 2244225
3-[4-(diethylamino)phenyl]-5-(2-methyl-3-phenylprop-2-enylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3118785
5-[[4-(diethylamino)phenyl]methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2906289
5-[(4-bromophenyl)methylidene]-3-[4-(diethylamino)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3110971
3-[4-(diethylamino)phenyl]-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3818873
(5E)-3-(2-methoxyphenyl)-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126340938
5-[[4-(diethylamino)phenyl]methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2921015

Frequently Asked Questions

What is the IUPAC name of 3-[4-(diethylamino)phenyl]-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-[4-(diethylamino)phenyl]-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2882943) is 3-[4-(diethylamino)phenyl]-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-[4-(diethylamino)phenyl]-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-[4-(diethylamino)phenyl]-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCN(CC)c1ccc(N2C(=O)C(=Cc3ccccc3[N+](=O)[O-])SC2=S)cc1.
What is the InChIKey of 3-[4-(diethylamino)phenyl]-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is WEFYWFCTYAZNJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3S2/c1-3-21(4-2)15-9-11-16(12-10-15)22-19(24)18(28-20(22)27)13-14-7-5-6-8-17(14)23(25)26/h5-13H,3-4H2,1-2H3.
What are the key properties of 3-[4-(diethylamino)phenyl]-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-[4-(diethylamino)phenyl]-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 413.52 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(diethylamino)phenyl]-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2882943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).