3-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanyl-1-(4-methoxyphenyl)pyrrolidine-2,5-dione

C18H14FN5O3S — CID 2945197

IUPAC3-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanyl-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
SMILESCOc1ccc(N2C(=O)CC(Sc3nnnn3-c3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C18H14FN5O3S/c1-27-14-8-6-12(7-9-14)23-16(25)10-15(17(23)26)28-18-20-21-22-24(18)13-4-2-11(19)3-5-13/h2-9,15H,10H2,1H3
InChIKeyWISVSLCHFICAAB-UHFFFAOYSA-N
MW399.41 g/mol
LogP2.23
Rot. Bonds5

About 3-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanyl-1-(4-methoxyphenyl)pyrrolidine-2,5-dione

3-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanyl-1-(4-methoxyphenyl)pyrrolidine-2,5-dione (PubChem CID 2945197) has the molecular formula C18H14FN5O3S and a molecular weight of 399.41 g/mol. Its IUPAC name is 3-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanyl-1-(4-methoxyphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanyl-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
PubChem CID2945197
Molecular FormulaC18H14FN5O3S
Molecular Weight399.41 g/mol
Exact Mass399.08
IUPAC Name3-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanyl-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
SMILESCOc1ccc(N2C(=O)CC(Sc3nnnn3-c3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C18H14FN5O3S/c1-27-14-8-6-12(7-9-14)23-16(25)10-15(17(23)26)28-18-20-21-22-24(18)13-4-2-11(19)3-5-13/h2-9,15H,10H2,1H3
InChIKeyWISVSLCHFICAAB-UHFFFAOYSA-N
XLogP2.23
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[1-(2-Fluoro-phenyl)-1H-tetrazol-5-ylsulfanyl]-N-(2-methoxy-phenyl)-acetamide
CID 1078050
1-[2-[1-(2-Methoxyphenyl)tetrazol-5-yl]sulfanylacetyl]pyrrolidin-2-one
CID 24818352
2-{[1-(4-methoxyphenyl)-1H-tetrazol-5-yl]thio}-N-(2-methyl-2H-tetrazol-5-yl)acetamide
CID 2024579
2-({1-[4-(trifluoromethoxy)phenyl]-1H-tetrazol-5-yl}thio)acetamide
CID 1262812
1-(4-ethoxyphenyl)-3-[(1-phenyl-1H-tetrazol-5-yl)sulfanyl]pyrrolidine-2,5-dione
CID 2927213
2-((1-(2-fluorophenyl)-1H-tetrazol-5-yl)thio)-N-(4-methoxyphenyl)acetamide
CID 1078049
2-[1-(2-Methoxy-phenyl)-1H-tetrazol-5-ylsulfanyl]-N-phenyl-acetamide
CID 865913
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 4333602
5-Allylsulfanyl-1-(4-methoxy-phenyl)-1H-tetrazole
CID 553033
ST027355
CID 1224084
1-[2-[1-(4-Methoxyphenyl)tetrazol-5-yl]sulfanylacetyl]pyrrolidin-2-one
CID 2633150
2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-phenylacetamide
CID 864596

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanyl-1-(4-methoxyphenyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanyl-1-(4-methoxyphenyl)pyrrolidine-2,5-dione (CID 2945197) is 3-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanyl-1-(4-methoxyphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanyl-1-(4-methoxyphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanyl-1-(4-methoxyphenyl)pyrrolidine-2,5-dione is COc1ccc(N2C(=O)CC(Sc3nnnn3-c3ccc(F)cc3)C2=O)cc1.
What is the InChIKey of 3-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanyl-1-(4-methoxyphenyl)pyrrolidine-2,5-dione?
The InChIKey is WISVSLCHFICAAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN5O3S/c1-27-14-8-6-12(7-9-14)23-16(25)10-15(17(23)26)28-18-20-21-22-24(18)13-4-2-11(19)3-5-13/h2-9,15H,10H2,1H3.
What are the key properties of 3-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanyl-1-(4-methoxyphenyl)pyrrolidine-2,5-dione?
3-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanyl-1-(4-methoxyphenyl)pyrrolidine-2,5-dione has a molecular weight of 399.41 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanyl-1-(4-methoxyphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 2945197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).