(NE)-N-[(3aS,6aR)-3,4,6-trinitro-5-oxo-3a,6a-dihydroimidazo[4,5-d][1,3]thiazol-2-ylidene]nitramide

C4H2N8O9S — CID 135027379

IUPAC(NE)-N-[(3aS,6aR)-3,4,6-trinitro-5-oxo-3a,6a-dihydroimidazo[4,5-d][1,3]thiazol-2-ylidene]nitramide
SMILESO=C1N([N+](=O)[O-])[C@@H]2S/C(=N/[N+](=O)[O-])N([N+](=O)[O-])[C@@H]2N1[N+](=O)[O-]
InChIInChI=1S/C4H2N8O9S/c13-4-7(11(18)19)1-2(8(4)12(20)21)22-3(5-9(14)15)6(1)10(16)17/h1-2H/b5-3+/t1-,2-/m1/s1
InChIKeyTWRWJFOMRVSCTO-DNUWJDSDSA-N
MW338.17 g/mol
LogP-1.45
Rot. Bonds4

About (NE)-N-[(3aS,6aR)-3,4,6-trinitro-5-oxo-3a,6a-dihydroimidazo[4,5-d][1,3]thiazol-2-ylidene]nitramide

(NE)-N-[(3aS,6aR)-3,4,6-trinitro-5-oxo-3a,6a-dihydroimidazo[4,5-d][1,3]thiazol-2-ylidene]nitramide (PubChem CID 135027379) has the molecular formula C4H2N8O9S and a molecular weight of 338.17 g/mol. Its IUPAC name is (NE)-N-[(3aS,6aR)-3,4,6-trinitro-5-oxo-3a,6a-dihydroimidazo[4,5-d][1,3]thiazol-2-ylidene]nitramide.

Molecular Properties

Compound Name(NE)-N-[(3aS,6aR)-3,4,6-trinitro-5-oxo-3a,6a-dihydroimidazo[4,5-d][1,3]thiazol-2-ylidene]nitramide
PubChem CID135027379
Molecular FormulaC4H2N8O9S
Molecular Weight338.17 g/mol
Exact Mass337.97
IUPAC Name(NE)-N-[(3aS,6aR)-3,4,6-trinitro-5-oxo-3a,6a-dihydroimidazo[4,5-d][1,3]thiazol-2-ylidene]nitramide
SMILESO=C1N([N+](=O)[O-])[C@@H]2S/C(=N/[N+](=O)[O-])N([N+](=O)[O-])[C@@H]2N1[N+](=O)[O-]
InChIInChI=1S/C4H2N8O9S/c13-4-7(11(18)19)1-2(8(4)12(20)21)22-3(5-9(14)15)6(1)10(16)17/h1-2H/b5-3+/t1-,2-/m1/s1
InChIKeyTWRWJFOMRVSCTO-DNUWJDSDSA-N
XLogP-1.45
TPSA211.71 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.17
LogP ≤ 5-1.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(3aS,6aR)-3,4,6-trinitro-5-oxo-3a,6a-dihydroimidazo[4,5-d][1,3]thiazol-2-ylidene]nitramide?
The IUPAC name of (NE)-N-[(3aS,6aR)-3,4,6-trinitro-5-oxo-3a,6a-dihydroimidazo[4,5-d][1,3]thiazol-2-ylidene]nitramide (CID 135027379) is (NE)-N-[(3aS,6aR)-3,4,6-trinitro-5-oxo-3a,6a-dihydroimidazo[4,5-d][1,3]thiazol-2-ylidene]nitramide.
What is the SMILES notation for (NE)-N-[(3aS,6aR)-3,4,6-trinitro-5-oxo-3a,6a-dihydroimidazo[4,5-d][1,3]thiazol-2-ylidene]nitramide?
The canonical SMILES for (NE)-N-[(3aS,6aR)-3,4,6-trinitro-5-oxo-3a,6a-dihydroimidazo[4,5-d][1,3]thiazol-2-ylidene]nitramide is O=C1N([N+](=O)[O-])[C@@H]2S/C(=N/[N+](=O)[O-])N([N+](=O)[O-])[C@@H]2N1[N+](=O)[O-].
What is the InChIKey of (NE)-N-[(3aS,6aR)-3,4,6-trinitro-5-oxo-3a,6a-dihydroimidazo[4,5-d][1,3]thiazol-2-ylidene]nitramide?
The InChIKey is TWRWJFOMRVSCTO-DNUWJDSDSA-N. The full InChI is InChI=1S/C4H2N8O9S/c13-4-7(11(18)19)1-2(8(4)12(20)21)22-3(5-9(14)15)6(1)10(16)17/h1-2H/b5-3+/t1-,2-/m1/s1.
What are the key properties of (NE)-N-[(3aS,6aR)-3,4,6-trinitro-5-oxo-3a,6a-dihydroimidazo[4,5-d][1,3]thiazol-2-ylidene]nitramide?
(NE)-N-[(3aS,6aR)-3,4,6-trinitro-5-oxo-3a,6a-dihydroimidazo[4,5-d][1,3]thiazol-2-ylidene]nitramide has a molecular weight of 338.17 g/mol, XLogP of -1.45, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(3aS,6aR)-3,4,6-trinitro-5-oxo-3a,6a-dihydroimidazo[4,5-d][1,3]thiazol-2-ylidene]nitramide is sourced from PubChem (CID 135027379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).