N-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]acetamide

C8H8N6O3S — CID 11780518

IUPACN-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]acetamide
SMILESCC(=O)Nc1nnc(-c2ncc([N+](=O)[O-])n2C)s1
InChIInChI=1S/C8H8N6O3S/c1-4(15)10-8-12-11-7(18-8)6-9-3-5(13(6)2)14(16)17/h3H,1-2H3,(H,10,12,15)
InChIKeyHHMHJEPXWOEARK-UHFFFAOYSA-N
MW268.26 g/mol
LogP0.81
Rot. Bonds3

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

N-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 11780518) has the molecular formula C8H8N6O3S and a molecular weight of 268.26 g/mol. Its IUPAC name is N-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID11780518
Molecular FormulaC8H8N6O3S
Molecular Weight268.26 g/mol
Exact Mass268.04
IUPAC NameN-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]acetamide
SMILESCC(=O)Nc1nnc(-c2ncc([N+](=O)[O-])n2C)s1
InChIInChI=1S/C8H8N6O3S/c1-4(15)10-8-12-11-7(18-8)6-9-3-5(13(6)2)14(16)17/h3H,1-2H3,(H,10,12,15)
InChIKeyHHMHJEPXWOEARK-UHFFFAOYSA-N
XLogP0.81
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 N-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of N-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]acetamide (CID 11780518) is N-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for N-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]acetamide is CC(=O)Nc1nnc(-c2ncc([N+](=O)[O-])n2C)s1.
What is the InChIKey of N-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is HHMHJEPXWOEARK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N6O3S/c1-4(15)10-8-12-11-7(18-8)6-9-3-5(13(6)2)14(16)17/h3H,1-2H3,(H,10,12,15).
What are the key properties of N-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]acetamide?
N-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 268.26 g/mol, XLogP of 0.81, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 11780518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).