3-[4,6-bis(2-nitroanilino)-1,3,5-triazin-2-yl]-2-(2-nitrophenyl)-1,3-thiazolidin-4-one

C24H17N9O7S — CID 155538785

IUPAC3-[4,6-bis(2-nitroanilino)-1,3,5-triazin-2-yl]-2-(2-nitrophenyl)-1,3-thiazolidin-4-one
SMILESO=C1CSC(c2ccccc2[N+](=O)[O-])N1c1nc(Nc2ccccc2[N+](=O)[O-])nc(Nc2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C24H17N9O7S/c34-20-13-41-21(14-7-1-4-10-17(14)31(35)36)30(20)24-28-22(25-15-8-2-5-11-18(15)32(37)38)27-23(29-24)26-16-9-3-6-12-19(16)33(39)40/h1-12,21H,13H2,(H2,25,26,27,28,29)
InChIKeyTUMDSQKEAHXHHY-UHFFFAOYSA-N
MW575.52 g/mol
LogP4.86
Rot. Bonds9

About 3-[4,6-bis(2-nitroanilino)-1,3,5-triazin-2-yl]-2-(2-nitrophenyl)-1,3-thiazolidin-4-one

3-[4,6-bis(2-nitroanilino)-1,3,5-triazin-2-yl]-2-(2-nitrophenyl)-1,3-thiazolidin-4-one (PubChem CID 155538785) has the molecular formula C24H17N9O7S and a molecular weight of 575.52 g/mol. Its IUPAC name is 3-[4,6-bis(2-nitroanilino)-1,3,5-triazin-2-yl]-2-(2-nitrophenyl)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-[4,6-bis(2-nitroanilino)-1,3,5-triazin-2-yl]-2-(2-nitrophenyl)-1,3-thiazolidin-4-one
PubChem CID155538785
Molecular FormulaC24H17N9O7S
Molecular Weight575.52 g/mol
Exact Mass575.10
IUPAC Name3-[4,6-bis(2-nitroanilino)-1,3,5-triazin-2-yl]-2-(2-nitrophenyl)-1,3-thiazolidin-4-one
SMILESO=C1CSC(c2ccccc2[N+](=O)[O-])N1c1nc(Nc2ccccc2[N+](=O)[O-])nc(Nc2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C24H17N9O7S/c34-20-13-41-21(14-7-1-4-10-17(14)31(35)36)30(20)24-28-22(25-15-8-2-5-11-18(15)32(37)38)27-23(29-24)26-16-9-3-6-12-19(16)33(39)40/h1-12,21H,13H2,(H2,25,26,27,28,29)
InChIKeyTUMDSQKEAHXHHY-UHFFFAOYSA-N
XLogP4.86
TPSA212.46 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.52
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[4,6-bis(2-nitroanilino)-1,3,5-triazin-2-yl]-2-(2-nitrophenyl)-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

3-(4,6-dimethylpyrimidin-2-yl)-2-(2-nitrophenyl)-1,3-thiazolidin-4-one
CID 134105118
(2R)-3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(2-nitrophenyl)-1,3-thiazolidin-4-one
CID 98173240
3-(2-morpholin-4-ylethyl)-2-(2-nitrophenyl)-1,3-thiazolidin-4-one
CID 127049589
2-N,4-N-bis(2-nitrophenyl)-6-[(3,5,6-trichloro-2-pyridinyl)oxy]-1,3,5-triazine-2,4-diamine
CID 15363627
4-chloro-N-[2-[3-(2-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-3-nitrobenzamide
CID 46132828
N-(2-nitrophenyl)pyridin-4-amine
CID 2784609
N-(2-nitrophenyl)quinolin-2-amine
CID 54688542
6-methyl-N-(2-nitrophenyl)pyridin-2-amine
CID 69251400
5-tert-butyl-5-hydroxy-3-(2-nitroanilino)furan-2-one
CID 12982333
N-(2-nitrophenyl)-4-phenyl-1,3-thiazol-2-amine
CID 2959231
2-methyl-N-(2-nitrophenyl)pyrazol-3-amine
CID 142742599
N-(2-nitrophenyl)thiohydroxylamine
CID 59024861

Frequently Asked Questions

What is the IUPAC name of 3-[4,6-bis(2-nitroanilino)-1,3,5-triazin-2-yl]-2-(2-nitrophenyl)-1,3-thiazolidin-4-one?
The IUPAC name of 3-[4,6-bis(2-nitroanilino)-1,3,5-triazin-2-yl]-2-(2-nitrophenyl)-1,3-thiazolidin-4-one (CID 155538785) is 3-[4,6-bis(2-nitroanilino)-1,3,5-triazin-2-yl]-2-(2-nitrophenyl)-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-[4,6-bis(2-nitroanilino)-1,3,5-triazin-2-yl]-2-(2-nitrophenyl)-1,3-thiazolidin-4-one?
The canonical SMILES for 3-[4,6-bis(2-nitroanilino)-1,3,5-triazin-2-yl]-2-(2-nitrophenyl)-1,3-thiazolidin-4-one is O=C1CSC(c2ccccc2[N+](=O)[O-])N1c1nc(Nc2ccccc2[N+](=O)[O-])nc(Nc2ccccc2[N+](=O)[O-])n1.
What is the InChIKey of 3-[4,6-bis(2-nitroanilino)-1,3,5-triazin-2-yl]-2-(2-nitrophenyl)-1,3-thiazolidin-4-one?
The InChIKey is TUMDSQKEAHXHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N9O7S/c34-20-13-41-21(14-7-1-4-10-17(14)31(35)36)30(20)24-28-22(25-15-8-2-5-11-18(15)32(37)38)27-23(29-24)26-16-9-3-6-12-19(16)33(39)40/h1-12,21H,13H2,(H2,25,26,27,28,29).
What are the key properties of 3-[4,6-bis(2-nitroanilino)-1,3,5-triazin-2-yl]-2-(2-nitrophenyl)-1,3-thiazolidin-4-one?
3-[4,6-bis(2-nitroanilino)-1,3,5-triazin-2-yl]-2-(2-nitrophenyl)-1,3-thiazolidin-4-one has a molecular weight of 575.52 g/mol, XLogP of 4.86, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,6-bis(2-nitroanilino)-1,3,5-triazin-2-yl]-2-(2-nitrophenyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 155538785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).