1-(4-fluoro-3-nitrophenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpyrrolidine-2,5-dione

C17H11FN6O4S — CID 2936757

IUPAC1-(4-fluoro-3-nitrophenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpyrrolidine-2,5-dione
SMILESO=C1CC(Sc2nnnn2-c2ccccc2)C(=O)N1c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C17H11FN6O4S/c18-12-7-6-11(8-13(12)24(27)28)22-15(25)9-14(16(22)26)29-17-19-20-21-23(17)10-4-2-1-3-5-10/h1-8,14H,9H2
InChIKeyLXIDWEYMBLLXEF-UHFFFAOYSA-N
MW414.38 g/mol
LogP2.13
Rot. Bonds5

About 1-(4-fluoro-3-nitrophenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpyrrolidine-2,5-dione

1-(4-fluoro-3-nitrophenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpyrrolidine-2,5-dione (PubChem CID 2936757) has the molecular formula C17H11FN6O4S and a molecular weight of 414.38 g/mol. Its IUPAC name is 1-(4-fluoro-3-nitrophenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(4-fluoro-3-nitrophenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpyrrolidine-2,5-dione
PubChem CID2936757
Molecular FormulaC17H11FN6O4S
Molecular Weight414.38 g/mol
Exact Mass414.05
IUPAC Name1-(4-fluoro-3-nitrophenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpyrrolidine-2,5-dione
SMILESO=C1CC(Sc2nnnn2-c2ccccc2)C(=O)N1c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C17H11FN6O4S/c18-12-7-6-11(8-13(12)24(27)28)22-15(25)9-14(16(22)26)29-17-19-20-21-23(17)10-4-2-1-3-5-10/h1-8,14H,9H2
InChIKeyLXIDWEYMBLLXEF-UHFFFAOYSA-N
XLogP2.13
TPSA124.12 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.38
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-(4-nitrophenyl)-3-[(1-phenyl-1H-tetrazol-5-yl)sulfanyl]pyrrolidine-2,5-dione
CID 2927216
N-(3-nitrophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 576275
N-(4-fluoro-3-nitrophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 576274
N-(4-nitrophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylbutanamide
CID 2924754
N-(4-fluorophenyl)-2-{[1-(4-nitrophenyl)-1H-tetrazol-5-yl]sulfanyl}acetamide
CID 1018297
(3S)-1-(4-fluoro-3-nitrophenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpyrrolidine-2,5-dione
CID 1835890
(3R)-1-(4-fluoro-3-nitrophenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpyrrolidine-2,5-dione
CID 1835892
N-(2-fluoro-5-nitrophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 2365032
2-{[1-(4-fluorophenyl)-1H-tetrazol-5-yl]sulfanyl}-N-(4-nitrophenyl)acetamide
CID 2980261
N-(4-fluoro-3-nitrophenyl)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetamide
CID 7562862
(2S)-N-(4-fluoro-3-nitrophenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 7646964
(2R)-N-(4-fluoro-3-nitrophenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 7646966

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-3-nitrophenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpyrrolidine-2,5-dione?
The IUPAC name of 1-(4-fluoro-3-nitrophenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpyrrolidine-2,5-dione (CID 2936757) is 1-(4-fluoro-3-nitrophenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-(4-fluoro-3-nitrophenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpyrrolidine-2,5-dione?
The canonical SMILES for 1-(4-fluoro-3-nitrophenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpyrrolidine-2,5-dione is O=C1CC(Sc2nnnn2-c2ccccc2)C(=O)N1c1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(4-fluoro-3-nitrophenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpyrrolidine-2,5-dione?
The InChIKey is LXIDWEYMBLLXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11FN6O4S/c18-12-7-6-11(8-13(12)24(27)28)22-15(25)9-14(16(22)26)29-17-19-20-21-23(17)10-4-2-1-3-5-10/h1-8,14H,9H2.
What are the key properties of 1-(4-fluoro-3-nitrophenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpyrrolidine-2,5-dione?
1-(4-fluoro-3-nitrophenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpyrrolidine-2,5-dione has a molecular weight of 414.38 g/mol, XLogP of 2.13, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-3-nitrophenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpyrrolidine-2,5-dione is sourced from PubChem (CID 2936757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).