N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide

C11H10N4O4S — CID 898937

IUPACN-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide
SMILESCOCc1nnc(NC(=O)c2ccccc2[N+](=O)[O-])s1
InChIInChI=1S/C11H10N4O4S/c1-19-6-9-13-14-11(20-9)12-10(16)7-4-2-3-5-8(7)15(17)18/h2-5H,6H2,1H3,(H,12,14,16)
InChIKeyMOHWQCUYVRPUPC-UHFFFAOYSA-N
MW294.29 g/mol
LogP1.85
Rot. Bonds5

About N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide

N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide (PubChem CID 898937) has the molecular formula C11H10N4O4S and a molecular weight of 294.29 g/mol. Its IUPAC name is N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide
PubChem CID898937
Molecular FormulaC11H10N4O4S
Molecular Weight294.29 g/mol
Exact Mass294.04
IUPAC NameN-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide
SMILESCOCc1nnc(NC(=O)c2ccccc2[N+](=O)[O-])s1
InChIInChI=1S/C11H10N4O4S/c1-19-6-9-13-14-11(20-9)12-10(16)7-4-2-3-5-8(7)15(17)18/h2-5H,6H2,1H3,(H,12,14,16)
InChIKeyMOHWQCUYVRPUPC-UHFFFAOYSA-N
XLogP1.85
TPSA107.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.29
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide?
The IUPAC name of N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide (CID 898937) is N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide.
What is the SMILES notation for N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide?
The canonical SMILES for N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide is COCc1nnc(NC(=O)c2ccccc2[N+](=O)[O-])s1.
What is the InChIKey of N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide?
The InChIKey is MOHWQCUYVRPUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O4S/c1-19-6-9-13-14-11(20-9)12-10(16)7-4-2-3-5-8(7)15(17)18/h2-5H,6H2,1H3,(H,12,14,16).
What are the key properties of N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide?
N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide has a molecular weight of 294.29 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide is sourced from PubChem (CID 898937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).