4-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]-1,4-thiazinane 1-oxide

C10H12N6O3S2 — CID 25105605

IUPAC4-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]-1,4-thiazinane 1-oxide
SMILESCn1c([N+](=O)[O-])cnc1-c1nnc(N2CCS(=O)CC2)s1
InChIInChI=1S/C10H12N6O3S2/c1-14-7(16(17)18)6-11-8(14)9-12-13-10(20-9)15-2-4-21(19)5-3-15/h6H,2-5H2,1H3
InChIKeySBHUAHIIUUSHEN-UHFFFAOYSA-N
MW328.38 g/mol
LogP0.42
Rot. Bonds3

About 4-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]-1,4-thiazinane 1-oxide

4-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]-1,4-thiazinane 1-oxide (PubChem CID 25105605) has the molecular formula C10H12N6O3S2 and a molecular weight of 328.38 g/mol. Its IUPAC name is 4-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]-1,4-thiazinane 1-oxide.

Molecular Properties

Compound Name4-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]-1,4-thiazinane 1-oxide
PubChem CID25105605
Molecular FormulaC10H12N6O3S2
Molecular Weight328.38 g/mol
Exact Mass328.04
IUPAC Name4-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]-1,4-thiazinane 1-oxide
SMILESCn1c([N+](=O)[O-])cnc1-c1nnc(N2CCS(=O)CC2)s1
InChIInChI=1S/C10H12N6O3S2/c1-14-7(16(17)18)6-11-8(14)9-12-13-10(20-9)15-2-4-21(19)5-3-15/h6H,2-5H2,1H3
InChIKeySBHUAHIIUUSHEN-UHFFFAOYSA-N
XLogP0.42
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

Megazol
CID 29698
2-(1-Methyl-5-nitro-imidazol-2-yl)-5-prop-2-ynylsulfanyl-1,3,4-thiadiazole
CID 6477290
2-Allylsulfanyl-5-(1-methyl-5-nitro-imidazol-2-yl)-1,3,4-thiadiazole
CID 6477291
2-(3,5-Dimethylpiperazin-1-yl)-5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazole
CID 51358131
1,3,4-Thiadiazole, 2-(1-methyl-5-nitro-1H-imidazol-2-yl)-5-(propylthio)-
CID 6477208
2-Chloro-5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazole
CID 10586479
2-(1-Methyl-5-nitroimidazol-2-yl)-5-piperidin-1-yl-1,3,4-thiadiazole
CID 11623477
4-[5-(1-Methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]morpholine
CID 11716323
2-(2-Ethylsulfanylethylsulfanyl)-5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazole
CID 24857852
2-(2-Ethylsulfonylethylsulfanyl)-5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazole
CID 24857853
4-[5-(1-Methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]thiomorpholine
CID 25105549
4-[5-(1-Methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]-1,4-thiazinane 1,1-dioxide
CID 25105608

Frequently Asked Questions

What is the IUPAC name of 4-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]-1,4-thiazinane 1-oxide?
The IUPAC name of 4-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]-1,4-thiazinane 1-oxide (CID 25105605) is 4-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]-1,4-thiazinane 1-oxide.
What is the SMILES notation for 4-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]-1,4-thiazinane 1-oxide?
The canonical SMILES for 4-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]-1,4-thiazinane 1-oxide is Cn1c([N+](=O)[O-])cnc1-c1nnc(N2CCS(=O)CC2)s1.
What is the InChIKey of 4-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]-1,4-thiazinane 1-oxide?
The InChIKey is SBHUAHIIUUSHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N6O3S2/c1-14-7(16(17)18)6-11-8(14)9-12-13-10(20-9)15-2-4-21(19)5-3-15/h6H,2-5H2,1H3.
What are the key properties of 4-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]-1,4-thiazinane 1-oxide?
4-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]-1,4-thiazinane 1-oxide has a molecular weight of 328.38 g/mol, XLogP of 0.42, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]-1,4-thiazinane 1-oxide is sourced from PubChem (CID 25105605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).