[2-(3-chlorophenyl)-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]-(4-methoxyphenyl)methanone

C22H21ClN2O2S — CID 50743986

IUPAC[2-(3-chlorophenyl)-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2C(=S)C(c3cccc(Cl)c3)=NC23CCCCC3)cc1
InChIInChI=1S/C22H21ClN2O2S/c1-27-18-10-8-15(9-11-18)20(26)25-21(28)19(16-6-5-7-17(23)14-16)24-22(25)12-3-2-4-13-22/h5-11,14H,2-4,12-13H2,1H3
InChIKeyFUOKUHRMBIJMSK-UHFFFAOYSA-N
MW412.94 g/mol
LogP5.28
Rot. Bonds3

About [2-(3-chlorophenyl)-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]-(4-methoxyphenyl)methanone

[2-(3-chlorophenyl)-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]-(4-methoxyphenyl)methanone (PubChem CID 50743986) has the molecular formula C22H21ClN2O2S and a molecular weight of 412.94 g/mol. Its IUPAC name is [2-(3-chlorophenyl)-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[2-(3-chlorophenyl)-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]-(4-methoxyphenyl)methanone
PubChem CID50743986
Molecular FormulaC22H21ClN2O2S
Molecular Weight412.94 g/mol
Exact Mass412.10
IUPAC Name[2-(3-chlorophenyl)-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2C(=S)C(c3cccc(Cl)c3)=NC23CCCCC3)cc1
InChIInChI=1S/C22H21ClN2O2S/c1-27-18-10-8-15(9-11-18)20(26)25-21(28)19(16-6-5-7-17(23)14-16)24-22(25)12-3-2-4-13-22/h5-11,14H,2-4,12-13H2,1H3
InChIKeyFUOKUHRMBIJMSK-UHFFFAOYSA-N
XLogP5.28
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.94
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(3-chlorophenyl)-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]-(4-methoxyphenyl)methanone?
The IUPAC name of [2-(3-chlorophenyl)-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]-(4-methoxyphenyl)methanone (CID 50743986) is [2-(3-chlorophenyl)-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [2-(3-chlorophenyl)-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [2-(3-chlorophenyl)-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]-(4-methoxyphenyl)methanone is COc1ccc(C(=O)N2C(=S)C(c3cccc(Cl)c3)=NC23CCCCC3)cc1.
What is the InChIKey of [2-(3-chlorophenyl)-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]-(4-methoxyphenyl)methanone?
The InChIKey is FUOKUHRMBIJMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O2S/c1-27-18-10-8-15(9-11-18)20(26)25-21(28)19(16-6-5-7-17(23)14-16)24-22(25)12-3-2-4-13-22/h5-11,14H,2-4,12-13H2,1H3.
What are the key properties of [2-(3-chlorophenyl)-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]-(4-methoxyphenyl)methanone?
[2-(3-chlorophenyl)-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]-(4-methoxyphenyl)methanone has a molecular weight of 412.94 g/mol, XLogP of 5.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chlorophenyl)-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 50743986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).