3-[(4-nitroanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

C10H9N3O3S2 — CID 3746334

IUPAC3-[(4-nitroanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1CSC(=S)N1CNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H9N3O3S2/c14-9-5-18-10(17)12(9)6-11-7-1-3-8(4-2-7)13(15)16/h1-4,11H,5-6H2
InChIKeyITGMNTCBOZXVNU-UHFFFAOYSA-N
MW283.33 g/mol
LogP1.82
Rot. Bonds4

About 3-[(4-nitroanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

3-[(4-nitroanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3746334) has the molecular formula C10H9N3O3S2 and a molecular weight of 283.33 g/mol. Its IUPAC name is 3-[(4-nitroanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-[(4-nitroanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID3746334
Molecular FormulaC10H9N3O3S2
Molecular Weight283.33 g/mol
Exact Mass283.01
IUPAC Name3-[(4-nitroanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1CSC(=S)N1CNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H9N3O3S2/c14-9-5-18-10(17)12(9)6-11-7-1-3-8(4-2-7)13(15)16/h1-4,11H,5-6H2
InChIKeyITGMNTCBOZXVNU-UHFFFAOYSA-N
XLogP1.82
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', '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

2-[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)methylamino]phenyl]acetic acid
CID 82097002
1-[[4-[(E)-2-(4-nitrophenyl)ethenyl]anilino]methyl]pyrrolidine-2,5-dione
CID 19024263
(5E)-3-[(4-nitroanilino)methyl]-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 51521123
2-[[4-(4-nitrophenyl)anilino]methyl]isoindole-1,3-dione
CID 1373043
(5E)-3-[(4-bromoanilino)methyl]-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2313114
N-(3-nitrophenyl)-6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanamide
CID 9410980
4-nitro-2-[(4-nitroanilino)methyl]isoindole-1,3-dione
CID 21177353
3-[[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]amino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 44537532
N-(3,3-dimethylbutyl)-4-nitroaniline
CID 60759785
3-[3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 14365442
N-[4-(2-formylhydrazinyl)phenyl]-2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetamide
CID 14344654
N-ethyl-4-[2-(4-nitrophenyl)hydrazinyl]aniline
CID 142912922

Frequently Asked Questions

What is the IUPAC name of 3-[(4-nitroanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-[(4-nitroanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3746334) is 3-[(4-nitroanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-[(4-nitroanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-[(4-nitroanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1CSC(=S)N1CNc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-[(4-nitroanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is ITGMNTCBOZXVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O3S2/c14-9-5-18-10(17)12(9)6-11-7-1-3-8(4-2-7)13(15)16/h1-4,11H,5-6H2.
What are the key properties of 3-[(4-nitroanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-[(4-nitroanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 283.33 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-nitroanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3746334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).