N-[3-[(2,5-diiodo-2H-1,3-thiazol-5-yl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene]nitramide

C8H11I2N5O3S — CID 66629538

IUPACN-[3-[(2,5-diiodo-2H-1,3-thiazol-5-yl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene]nitramide
SMILESCN1COCN(CC2(I)C=NC(I)S2)C1=N[N+](=O)[O-]
InChIInChI=1S/C8H11I2N5O3S/c1-13-4-18-5-14(7(13)12-15(16)17)3-8(10)2-11-6(9)19-8/h2,6H,3-5H2,1H3
InChIKeyFNIXHLLNAVUUCT-UHFFFAOYSA-N
MW511.08 g/mol
LogP1.38
Rot. Bonds3

About N-[3-[(2,5-diiodo-2H-1,3-thiazol-5-yl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene]nitramide

N-[3-[(2,5-diiodo-2H-1,3-thiazol-5-yl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene]nitramide (PubChem CID 66629538) has the molecular formula C8H11I2N5O3S and a molecular weight of 511.08 g/mol. Its IUPAC name is N-[3-[(2,5-diiodo-2H-1,3-thiazol-5-yl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene]nitramide.

Molecular Properties

Compound NameN-[3-[(2,5-diiodo-2H-1,3-thiazol-5-yl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene]nitramide
PubChem CID66629538
Molecular FormulaC8H11I2N5O3S
Molecular Weight511.08 g/mol
Exact Mass510.87
IUPAC NameN-[3-[(2,5-diiodo-2H-1,3-thiazol-5-yl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene]nitramide
SMILESCN1COCN(CC2(I)C=NC(I)S2)C1=N[N+](=O)[O-]
InChIInChI=1S/C8H11I2N5O3S/c1-13-4-18-5-14(7(13)12-15(16)17)3-8(10)2-11-6(9)19-8/h2,6H,3-5H2,1H3
InChIKeyFNIXHLLNAVUUCT-UHFFFAOYSA-N
XLogP1.38
TPSA83.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.08
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(2,5-diiodo-2H-1,3-thiazol-5-yl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene]nitramide?
The IUPAC name of N-[3-[(2,5-diiodo-2H-1,3-thiazol-5-yl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene]nitramide (CID 66629538) is N-[3-[(2,5-diiodo-2H-1,3-thiazol-5-yl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene]nitramide.
What is the SMILES notation for N-[3-[(2,5-diiodo-2H-1,3-thiazol-5-yl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene]nitramide?
The canonical SMILES for N-[3-[(2,5-diiodo-2H-1,3-thiazol-5-yl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene]nitramide is CN1COCN(CC2(I)C=NC(I)S2)C1=N[N+](=O)[O-].
What is the InChIKey of N-[3-[(2,5-diiodo-2H-1,3-thiazol-5-yl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene]nitramide?
The InChIKey is FNIXHLLNAVUUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11I2N5O3S/c1-13-4-18-5-14(7(13)12-15(16)17)3-8(10)2-11-6(9)19-8/h2,6H,3-5H2,1H3.
What are the key properties of N-[3-[(2,5-diiodo-2H-1,3-thiazol-5-yl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene]nitramide?
N-[3-[(2,5-diiodo-2H-1,3-thiazol-5-yl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene]nitramide has a molecular weight of 511.08 g/mol, XLogP of 1.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2,5-diiodo-2H-1,3-thiazol-5-yl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene]nitramide is sourced from PubChem (CID 66629538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).