3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C17H10N4O5S3 — CID 5140340

IUPAC3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1C(=Cc2ccc([N+](=O)[O-])cc2)SC(=S)N1NC1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C17H10N4O5S3/c22-16-13(9-10-5-7-11(8-6-10)21(23)24)28-17(27)20(16)18-15-12-3-1-2-4-14(12)29(25,26)19-15/h1-9H,(H,18,19)
InChIKeyUILBDULJGLLNTA-UHFFFAOYSA-N
MW446.49 g/mol
LogP2.45
Rot. Bonds3

About 3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 5140340) has the molecular formula C17H10N4O5S3 and a molecular weight of 446.49 g/mol. Its IUPAC name is 3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID5140340
Molecular FormulaC17H10N4O5S3
Molecular Weight446.49 g/mol
Exact Mass445.98
IUPAC Name3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1C(=Cc2ccc([N+](=O)[O-])cc2)SC(=S)N1NC1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C17H10N4O5S3/c22-16-13(9-10-5-7-11(8-6-10)21(23)24)28-17(27)20(16)18-15-12-3-1-2-4-14(12)29(25,26)19-15/h1-9H,(H,18,19)
InChIKeyUILBDULJGLLNTA-UHFFFAOYSA-N
XLogP2.45
TPSA121.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}

Analyze 3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5Z)-3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6012686
(5Z)-5-[(3-bromophenyl)methylidene]-3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6526217
3-anilino-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3704387
3-benzyl-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1375827
N-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-nitrobenzamide
CID 4067376
4-nitro-N-[(5E)-4-oxo-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 6348711
(5Z)-3-(2-chlorophenyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2320913
(5Z)-3-(2-hydroxyethyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 27409386
(5Z)-5-[(4-nitrophenyl)methylidene]-3-[(E)-(4-nitrophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 11835353
(5E)-3-[(4-nitroanilino)methyl]-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 51521123
(3E)-3-[[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylidene]chromene-2,4-dione
CID 50987675
2-[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylacetamide
CID 16628979

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 5140340) is 3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1C(=Cc2ccc([N+](=O)[O-])cc2)SC(=S)N1NC1=NS(=O)(=O)c2ccccc21.
What is the InChIKey of 3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is UILBDULJGLLNTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10N4O5S3/c22-16-13(9-10-5-7-11(8-6-10)21(23)24)28-17(27)20(16)18-15-12-3-1-2-4-14(12)29(25,26)19-15/h1-9H,(H,18,19).
What are the key properties of 3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 446.49 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 5140340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).