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

C10H12N6O4S2 — CID 25105608

IUPAC4-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]-1,4-thiazinane 1,1-dioxide
SMILESCn1c([N+](=O)[O-])cnc1-c1nnc(N2CCS(=O)(=O)CC2)s1
InChIInChI=1S/C10H12N6O4S2/c1-14-7(16(17)18)6-11-8(14)9-12-13-10(21-9)15-2-4-22(19,20)5-3-15/h6H,2-5H2,1H3
InChIKeyLJZYAGHPVJFVAQ-UHFFFAOYSA-N
MW344.38 g/mol
LogP0.08
Rot. Bonds3

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

4-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]-1,4-thiazinane 1,1-dioxide (PubChem CID 25105608) has the molecular formula C10H12N6O4S2 and a molecular weight of 344.38 g/mol. Its IUPAC name is 4-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name4-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]-1,4-thiazinane 1,1-dioxide
PubChem CID25105608
Molecular FormulaC10H12N6O4S2
Molecular Weight344.38 g/mol
Exact Mass344.04
IUPAC Name4-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]-1,4-thiazinane 1,1-dioxide
SMILESCn1c([N+](=O)[O-])cnc1-c1nnc(N2CCS(=O)(=O)CC2)s1
InChIInChI=1S/C10H12N6O4S2/c1-14-7(16(17)18)6-11-8(14)9-12-13-10(21-9)15-2-4-22(19,20)5-3-15/h6H,2-5H2,1H3
InChIKeyLJZYAGHPVJFVAQ-UHFFFAOYSA-N
XLogP0.08
TPSA124.12 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 50.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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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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 1,1-dioxide?
The IUPAC name of 4-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]-1,4-thiazinane 1,1-dioxide (CID 25105608) is 4-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 4-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 4-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]-1,4-thiazinane 1,1-dioxide is Cn1c([N+](=O)[O-])cnc1-c1nnc(N2CCS(=O)(=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 1,1-dioxide?
The InChIKey is LJZYAGHPVJFVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N6O4S2/c1-14-7(16(17)18)6-11-8(14)9-12-13-10(21-9)15-2-4-22(19,20)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 1,1-dioxide?
4-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]-1,4-thiazinane 1,1-dioxide has a molecular weight of 344.38 g/mol, XLogP of 0.08, 3 rotatable bonds, 0 hydrogen bond donors, and 10 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 1,1-dioxide is sourced from PubChem (CID 25105608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).