2-ethyl-2'-ethylsulfanyl-2-phenylspiro[3H-chromene-4,4'-imidazole]

C21H22N2OS — CID 67174362

IUPAC2-ethyl-2'-ethylsulfanyl-2-phenylspiro[3H-chromene-4,4'-imidazole]
SMILESCCSC1=NC2(C=N1)CC(CC)(c1ccccc1)Oc1ccccc12
InChIInChI=1S/C21H22N2OS/c1-3-21(16-10-6-5-7-11-16)14-20(15-22-19(23-20)25-4-2)17-12-8-9-13-18(17)24-21/h5-13,15H,3-4,14H2,1-2H3
InChIKeyBJFKTYAKCMSSTA-UHFFFAOYSA-N
MW350.49 g/mol
LogP5.16
Rot. Bonds3

About 2-ethyl-2'-ethylsulfanyl-2-phenylspiro[3H-chromene-4,4'-imidazole]

2-ethyl-2'-ethylsulfanyl-2-phenylspiro[3H-chromene-4,4'-imidazole] (PubChem CID 67174362) has the molecular formula C21H22N2OS and a molecular weight of 350.49 g/mol. Its IUPAC name is 2-ethyl-2'-ethylsulfanyl-2-phenylspiro[3H-chromene-4,4'-imidazole].

Molecular Properties

Compound Name2-ethyl-2'-ethylsulfanyl-2-phenylspiro[3H-chromene-4,4'-imidazole]
PubChem CID67174362
Molecular FormulaC21H22N2OS
Molecular Weight350.49 g/mol
Exact Mass350.15
IUPAC Name2-ethyl-2'-ethylsulfanyl-2-phenylspiro[3H-chromene-4,4'-imidazole]
SMILESCCSC1=NC2(C=N1)CC(CC)(c1ccccc1)Oc1ccccc12
InChIInChI=1S/C21H22N2OS/c1-3-21(16-10-6-5-7-11-16)14-20(15-22-19(23-20)25-4-2)17-12-8-9-13-18(17)24-21/h5-13,15H,3-4,14H2,1-2H3
InChIKeyBJFKTYAKCMSSTA-UHFFFAOYSA-N
XLogP5.16
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.49
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2'-ethylsulfanyl-2-phenylspiro[3H-chromene-4,4'-imidazole]?
The IUPAC name of 2-ethyl-2'-ethylsulfanyl-2-phenylspiro[3H-chromene-4,4'-imidazole] (CID 67174362) is 2-ethyl-2'-ethylsulfanyl-2-phenylspiro[3H-chromene-4,4'-imidazole].
What is the SMILES notation for 2-ethyl-2'-ethylsulfanyl-2-phenylspiro[3H-chromene-4,4'-imidazole]?
The canonical SMILES for 2-ethyl-2'-ethylsulfanyl-2-phenylspiro[3H-chromene-4,4'-imidazole] is CCSC1=NC2(C=N1)CC(CC)(c1ccccc1)Oc1ccccc12.
What is the InChIKey of 2-ethyl-2'-ethylsulfanyl-2-phenylspiro[3H-chromene-4,4'-imidazole]?
The InChIKey is BJFKTYAKCMSSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2OS/c1-3-21(16-10-6-5-7-11-16)14-20(15-22-19(23-20)25-4-2)17-12-8-9-13-18(17)24-21/h5-13,15H,3-4,14H2,1-2H3.
What are the key properties of 2-ethyl-2'-ethylsulfanyl-2-phenylspiro[3H-chromene-4,4'-imidazole]?
2-ethyl-2'-ethylsulfanyl-2-phenylspiro[3H-chromene-4,4'-imidazole] has a molecular weight of 350.49 g/mol, XLogP of 5.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2'-ethylsulfanyl-2-phenylspiro[3H-chromene-4,4'-imidazole] is sourced from PubChem (CID 67174362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).