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

C16H11FN4O4S — CID 3148817

IUPACN-[5-[(2-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide
SMILESO=C(Nc1nnc(COc2ccccc2F)s1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H11FN4O4S/c17-12-6-1-2-7-13(12)25-9-14-19-20-16(26-14)18-15(22)10-4-3-5-11(8-10)21(23)24/h1-8H,9H2,(H,18,20,22)
InChIKeyFRTODBFDZQYGEU-UHFFFAOYSA-N
MW374.35 g/mol
LogP3.42
Rot. Bonds6

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

N-[5-[(2-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide (PubChem CID 3148817) has the molecular formula C16H11FN4O4S and a molecular weight of 374.35 g/mol. Its IUPAC name is N-[5-[(2-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[5-[(2-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide
PubChem CID3148817
Molecular FormulaC16H11FN4O4S
Molecular Weight374.35 g/mol
Exact Mass374.05
IUPAC NameN-[5-[(2-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide
SMILESO=C(Nc1nnc(COc2ccccc2F)s1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H11FN4O4S/c17-12-6-1-2-7-13(12)25-9-14-19-20-16(26-14)18-15(22)10-4-3-5-11(8-10)21(23)24/h1-8H,9H2,(H,18,20,22)
InChIKeyFRTODBFDZQYGEU-UHFFFAOYSA-N
XLogP3.42
TPSA107.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.35
LogP ≤ 53.42
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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Related Compounds

N'-[2-(2-fluorophenoxy)acetyl]-3-nitrobenzohydrazide
CID 7434007
2-chloro-N-[2-[5-[(3-nitrobenzoyl)amino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide
CID 17193080
N-[5-[(2-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;hydrochloride
CID 68763731
2-(2-fluorophenoxy)-1-(3-nitrophenyl)ethanone
CID 43232239
N-[5-[(4-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
CID 4639228
N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide
CID 1418166
N-[5-[(Z)-but-2-en-2-yl]-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide
CID 976113
4-chloro-N-[5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 11078884
N-(5-benzyl-1,3-thiazol-2-yl)-3-nitrobenzamide
CID 723009
3-bromo-N-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 23909333
3,4-dimethoxy-N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 1402200
N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide
CID 4080272

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide?
The IUPAC name of N-[5-[(2-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide (CID 3148817) is N-[5-[(2-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide.
What is the SMILES notation for N-[5-[(2-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide?
The canonical SMILES for N-[5-[(2-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide is O=C(Nc1nnc(COc2ccccc2F)s1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[5-[(2-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide?
The InChIKey is FRTODBFDZQYGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN4O4S/c17-12-6-1-2-7-13(12)25-9-14-19-20-16(26-14)18-15(22)10-4-3-5-11(8-10)21(23)24/h1-8H,9H2,(H,18,20,22).
What are the key properties of N-[5-[(2-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide?
N-[5-[(2-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide has a molecular weight of 374.35 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide is sourced from PubChem (CID 3148817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).