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

C19H17N5O3S — CID 2927213

IUPAC1-(4-ethoxyphenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpyrrolidine-2,5-dione
SMILESCCOc1ccc(N2C(=O)CC(Sc3nnnn3-c3ccccc3)C2=O)cc1
InChIInChI=1S/C19H17N5O3S/c1-2-27-15-10-8-13(9-11-15)23-17(25)12-16(18(23)26)28-19-20-21-22-24(19)14-6-4-3-5-7-14/h3-11,16H,2,12H2,1H3
InChIKeyZZXJDEDVXITWAQ-UHFFFAOYSA-N
MW395.44 g/mol
LogP2.49
Rot. Bonds6

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

1-(4-ethoxyphenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpyrrolidine-2,5-dione (PubChem CID 2927213) has the molecular formula C19H17N5O3S and a molecular weight of 395.44 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpyrrolidine-2,5-dione
PubChem CID2927213
Molecular FormulaC19H17N5O3S
Molecular Weight395.44 g/mol
Exact Mass395.11
IUPAC Name1-(4-ethoxyphenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpyrrolidine-2,5-dione
SMILESCCOc1ccc(N2C(=O)CC(Sc3nnnn3-c3ccccc3)C2=O)cc1
InChIInChI=1S/C19H17N5O3S/c1-2-27-15-10-8-13(9-11-15)23-17(25)12-16(18(23)26)28-19-20-21-22-24(19)14-6-4-3-5-7-14/h3-11,16H,2,12H2,1H3
InChIKeyZZXJDEDVXITWAQ-UHFFFAOYSA-N
XLogP2.49
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 52.49
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

1-(4-ethoxyphenyl)-5-(prop-2-ynylthio)-1H-1,2,3,4-tetraazole
CID 2731967
1-[2-[1-(2-Methoxyphenyl)tetrazol-5-yl]sulfanylacetyl]pyrrolidin-2-one
CID 24818352
3-{[1-(4-fluorophenyl)-1H-tetrazol-5-yl]sulfanyl}-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 2945197
4-({[1-(4-methoxyphenyl)-1H-tetrazol-5-yl]thio}acetyl)morpholine
CID 859708
N-(2-ethoxyphenyl)-2-[(1-phenyl-1H-tetrazol-5-yl)thio]acetamide
CID 982774
2-[1-(4-Ethoxy-phenyl)-1H-tetrazol-5-ylsulfanyl]-N-(3-hydroxy-phenyl)-acetamide
CID 1172285
5-(2-Phenoxyethylsulfanyl)-1-phenyltetrazole
CID 1594276
2-(1-Cyclopentyl-1H-tetrazol-5-ylsulfanyl)-N-(4-ethoxy-phenyl)-acetamide
CID 3228980
2-((1-(2-fluorophenyl)-1H-tetrazol-5-yl)thio)-N-(4-methoxyphenyl)acetamide
CID 1078049
1-[2-[1-(2-Ethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]pyrrolidin-2-one
CID 2097448
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 4333602
ST027355
CID 1224084

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpyrrolidine-2,5-dione?
The IUPAC name of 1-(4-ethoxyphenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpyrrolidine-2,5-dione (CID 2927213) is 1-(4-ethoxyphenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-(4-ethoxyphenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpyrrolidine-2,5-dione?
The canonical SMILES for 1-(4-ethoxyphenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpyrrolidine-2,5-dione is CCOc1ccc(N2C(=O)CC(Sc3nnnn3-c3ccccc3)C2=O)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpyrrolidine-2,5-dione?
The InChIKey is ZZXJDEDVXITWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O3S/c1-2-27-15-10-8-13(9-11-15)23-17(25)12-16(18(23)26)28-19-20-21-22-24(19)14-6-4-3-5-7-14/h3-11,16H,2,12H2,1H3.
What are the key properties of 1-(4-ethoxyphenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpyrrolidine-2,5-dione?
1-(4-ethoxyphenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpyrrolidine-2,5-dione has a molecular weight of 395.44 g/mol, XLogP of 2.49, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpyrrolidine-2,5-dione is sourced from PubChem (CID 2927213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).