2-[5-(2-fluorophenyl)-2-imino-1,3,4-thiadiazol-3-yl]-1-(3-nitrophenyl)ethanone

C16H11FN4O3S — CID 7318504

IUPAC2-[5-(2-fluorophenyl)-2-imino-1,3,4-thiadiazol-3-yl]-1-(3-nitrophenyl)ethanone
SMILES[H]/N=c1\sc(-c2ccccc2F)nn1CC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H11FN4O3S/c17-13-7-2-1-6-12(13)15-19-20(16(18)25-15)9-14(22)10-4-3-5-11(8-10)21(23)24/h1-8,18H,9H2/b18-16-
InChIKeyDOXNVWVVLCXKFK-VLGSPTGOSA-N
MW358.35 g/mol
LogP3.02
Rot. Bonds5

About 2-[5-(2-fluorophenyl)-2-imino-1,3,4-thiadiazol-3-yl]-1-(3-nitrophenyl)ethanone

2-[5-(2-fluorophenyl)-2-imino-1,3,4-thiadiazol-3-yl]-1-(3-nitrophenyl)ethanone (PubChem CID 7318504) has the molecular formula C16H11FN4O3S and a molecular weight of 358.35 g/mol. Its IUPAC name is 2-[5-(2-fluorophenyl)-2-imino-1,3,4-thiadiazol-3-yl]-1-(3-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-[5-(2-fluorophenyl)-2-imino-1,3,4-thiadiazol-3-yl]-1-(3-nitrophenyl)ethanone
PubChem CID7318504
Molecular FormulaC16H11FN4O3S
Molecular Weight358.35 g/mol
Exact Mass358.05
IUPAC Name2-[5-(2-fluorophenyl)-2-imino-1,3,4-thiadiazol-3-yl]-1-(3-nitrophenyl)ethanone
SMILES[H]/N=c1\sc(-c2ccccc2F)nn1CC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H11FN4O3S/c17-13-7-2-1-6-12(13)15-19-20(16(18)25-15)9-14(22)10-4-3-5-11(8-10)21(23)24/h1-8,18H,9H2/b18-16-
InChIKeyDOXNVWVVLCXKFK-VLGSPTGOSA-N
XLogP3.02
TPSA101.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 53.02
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

2-(2-imino-1,3-thiazol-3-yl)-1-(3-nitrophenyl)ethanone;hydrobromide
CID 2828882
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(3-nitrophenyl)ethanone
CID 62131043
1-[2-(3-nitrophenyl)-2-oxoethyl]indole-2,3-dione
CID 3906745
2-[[4-ethyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone
CID 1249181
1-(3-nitrophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
CID 62023816
2-(2-fluorophenoxy)-1-(3-nitrophenyl)ethanone
CID 43232239
6-methoxy-2-[2-(3-nitrophenyl)-2-oxoethyl]pyridazin-3-one
CID 105061887
1-(3-nitrophenyl)-2-pyrrolidin-1-ylethanone
CID 43219354
2-(2-fluorophenyl)-6-(3-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole;hydron;tetrafluoroborate
CID 163355522
1-[2-(3-nitrophenyl)-2-oxoethyl]pyridin-4-one
CID 62879502
[2-(3-nitrophenyl)-2-oxoethyl] carbamimidothioate
CID 45049306
2-chloro-1-(3-nitrophenyl)ethanone
CID 7437

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-fluorophenyl)-2-imino-1,3,4-thiadiazol-3-yl]-1-(3-nitrophenyl)ethanone?
The IUPAC name of 2-[5-(2-fluorophenyl)-2-imino-1,3,4-thiadiazol-3-yl]-1-(3-nitrophenyl)ethanone (CID 7318504) is 2-[5-(2-fluorophenyl)-2-imino-1,3,4-thiadiazol-3-yl]-1-(3-nitrophenyl)ethanone.
What is the SMILES notation for 2-[5-(2-fluorophenyl)-2-imino-1,3,4-thiadiazol-3-yl]-1-(3-nitrophenyl)ethanone?
The canonical SMILES for 2-[5-(2-fluorophenyl)-2-imino-1,3,4-thiadiazol-3-yl]-1-(3-nitrophenyl)ethanone is [H]/N=c1\sc(-c2ccccc2F)nn1CC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[5-(2-fluorophenyl)-2-imino-1,3,4-thiadiazol-3-yl]-1-(3-nitrophenyl)ethanone?
The InChIKey is DOXNVWVVLCXKFK-VLGSPTGOSA-N. The full InChI is InChI=1S/C16H11FN4O3S/c17-13-7-2-1-6-12(13)15-19-20(16(18)25-15)9-14(22)10-4-3-5-11(8-10)21(23)24/h1-8,18H,9H2/b18-16-.
What are the key properties of 2-[5-(2-fluorophenyl)-2-imino-1,3,4-thiadiazol-3-yl]-1-(3-nitrophenyl)ethanone?
2-[5-(2-fluorophenyl)-2-imino-1,3,4-thiadiazol-3-yl]-1-(3-nitrophenyl)ethanone has a molecular weight of 358.35 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-fluorophenyl)-2-imino-1,3,4-thiadiazol-3-yl]-1-(3-nitrophenyl)ethanone is sourced from PubChem (CID 7318504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).