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

C16H11N3O3S2 — CID 3704387

IUPAC3-anilino-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1C(=Cc2ccc([N+](=O)[O-])cc2)SC(=S)N1Nc1ccccc1
InChIInChI=1S/C16H11N3O3S2/c20-15-14(10-11-6-8-13(9-7-11)19(21)22)24-16(23)18(15)17-12-4-2-1-3-5-12/h1-10,17H
InChIKeyFDOCAOUVQKUVCZ-UHFFFAOYSA-N
MW357.42 g/mol
LogP3.82
Rot. Bonds4

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

3-anilino-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3704387) has the molecular formula C16H11N3O3S2 and a molecular weight of 357.42 g/mol. Its IUPAC name is 3-anilino-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-anilino-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID3704387
Molecular FormulaC16H11N3O3S2
Molecular Weight357.42 g/mol
Exact Mass357.02
IUPAC Name3-anilino-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1C(=Cc2ccc([N+](=O)[O-])cc2)SC(=S)N1Nc1ccccc1
InChIInChI=1S/C16H11N3O3S2/c20-15-14(10-11-6-8-13(9-7-11)19(21)22)24-16(23)18(15)17-12-4-2-1-3-5-12/h1-10,17H
InChIKeyFDOCAOUVQKUVCZ-UHFFFAOYSA-N
XLogP3.82
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.42
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5Z)-3-anilino-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2261034
3-anilino-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1366182
3-anilino-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1202554
2-[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylacetamide
CID 16628979
3-benzyl-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1375827
3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5140340
(5E)-3-[(4-nitroanilino)methyl]-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 51521123
2-[2-[(E)-[3-(4-nitroanilino)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 43862597
(5E)-3-[(4-bromoanilino)methyl]-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2313114
(5Z)-3-(2-hydroxyethyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 27409386
N-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-nitrobenzamide
CID 4067376
(5Z)-3-(2-chlorophenyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2320913

Frequently Asked Questions

What is the IUPAC name of 3-anilino-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-anilino-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3704387) is 3-anilino-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-anilino-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-anilino-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1C(=Cc2ccc([N+](=O)[O-])cc2)SC(=S)N1Nc1ccccc1.
What is the InChIKey of 3-anilino-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is FDOCAOUVQKUVCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O3S2/c20-15-14(10-11-6-8-13(9-7-11)19(21)22)24-16(23)18(15)17-12-4-2-1-3-5-12/h1-10,17H.
What are the key properties of 3-anilino-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-anilino-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 357.42 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3704387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).