(2R,4S)-6-bromo-2-cyclohexa-2,4-dien-1-yl-2,3'-dimethyl-2'-methylsulfanylspiro[3H-chromene-4,5'-imidazole]-4'-one

C20H21BrN2O2S — CID 70238346

IUPAC(2R,4S)-6-bromo-2-cyclohexa-2,4-dien-1-yl-2,3'-dimethyl-2'-methylsulfanylspiro[3H-chromene-4,5'-imidazole]-4'-one
SMILESCSC1=N[C@]2(C[C@](C)(C3C=CC=CC3)Oc3ccc(Br)cc32)C(=O)N1C
InChIInChI=1S/C20H21BrN2O2S/c1-19(13-7-5-4-6-8-13)12-20(17(24)23(2)18(22-20)26-3)15-11-14(21)9-10-16(15)25-19/h4-7,9-11,13H,8,12H2,1-3H3/t13?,19-,20+/m1/s1
InChIKeyKBDRHKLMSQHPDA-CFNCIARGSA-N
MW433.37 g/mol
LogP4.51
Rot. Bonds1

About (2R,4S)-6-bromo-2-cyclohexa-2,4-dien-1-yl-2,3'-dimethyl-2'-methylsulfanylspiro[3H-chromene-4,5'-imidazole]-4'-one

(2R,4S)-6-bromo-2-cyclohexa-2,4-dien-1-yl-2,3'-dimethyl-2'-methylsulfanylspiro[3H-chromene-4,5'-imidazole]-4'-one (PubChem CID 70238346) has the molecular formula C20H21BrN2O2S and a molecular weight of 433.37 g/mol. Its IUPAC name is (2R,4S)-6-bromo-2-cyclohexa-2,4-dien-1-yl-2,3'-dimethyl-2'-methylsulfanylspiro[3H-chromene-4,5'-imidazole]-4'-one.

Molecular Properties

Compound Name(2R,4S)-6-bromo-2-cyclohexa-2,4-dien-1-yl-2,3'-dimethyl-2'-methylsulfanylspiro[3H-chromene-4,5'-imidazole]-4'-one
PubChem CID70238346
Molecular FormulaC20H21BrN2O2S
Molecular Weight433.37 g/mol
Exact Mass432.05
IUPAC Name(2R,4S)-6-bromo-2-cyclohexa-2,4-dien-1-yl-2,3'-dimethyl-2'-methylsulfanylspiro[3H-chromene-4,5'-imidazole]-4'-one
SMILESCSC1=N[C@]2(C[C@](C)(C3C=CC=CC3)Oc3ccc(Br)cc32)C(=O)N1C
InChIInChI=1S/C20H21BrN2O2S/c1-19(13-7-5-4-6-8-13)12-20(17(24)23(2)18(22-20)26-3)15-11-14(21)9-10-16(15)25-19/h4-7,9-11,13H,8,12H2,1-3H3/t13?,19-,20+/m1/s1
InChIKeyKBDRHKLMSQHPDA-CFNCIARGSA-N
XLogP4.51
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.37
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-6-bromo-2-cyclohexa-2,4-dien-1-yl-2,3'-dimethyl-2'-methylsulfanylspiro[3H-chromene-4,5'-imidazole]-4'-one?
The IUPAC name of (2R,4S)-6-bromo-2-cyclohexa-2,4-dien-1-yl-2,3'-dimethyl-2'-methylsulfanylspiro[3H-chromene-4,5'-imidazole]-4'-one (CID 70238346) is (2R,4S)-6-bromo-2-cyclohexa-2,4-dien-1-yl-2,3'-dimethyl-2'-methylsulfanylspiro[3H-chromene-4,5'-imidazole]-4'-one.
What is the SMILES notation for (2R,4S)-6-bromo-2-cyclohexa-2,4-dien-1-yl-2,3'-dimethyl-2'-methylsulfanylspiro[3H-chromene-4,5'-imidazole]-4'-one?
The canonical SMILES for (2R,4S)-6-bromo-2-cyclohexa-2,4-dien-1-yl-2,3'-dimethyl-2'-methylsulfanylspiro[3H-chromene-4,5'-imidazole]-4'-one is CSC1=N[C@]2(C[C@](C)(C3C=CC=CC3)Oc3ccc(Br)cc32)C(=O)N1C.
What is the InChIKey of (2R,4S)-6-bromo-2-cyclohexa-2,4-dien-1-yl-2,3'-dimethyl-2'-methylsulfanylspiro[3H-chromene-4,5'-imidazole]-4'-one?
The InChIKey is KBDRHKLMSQHPDA-CFNCIARGSA-N. The full InChI is InChI=1S/C20H21BrN2O2S/c1-19(13-7-5-4-6-8-13)12-20(17(24)23(2)18(22-20)26-3)15-11-14(21)9-10-16(15)25-19/h4-7,9-11,13H,8,12H2,1-3H3/t13?,19-,20+/m1/s1.
What are the key properties of (2R,4S)-6-bromo-2-cyclohexa-2,4-dien-1-yl-2,3'-dimethyl-2'-methylsulfanylspiro[3H-chromene-4,5'-imidazole]-4'-one?
(2R,4S)-6-bromo-2-cyclohexa-2,4-dien-1-yl-2,3'-dimethyl-2'-methylsulfanylspiro[3H-chromene-4,5'-imidazole]-4'-one has a molecular weight of 433.37 g/mol, XLogP of 4.51, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-6-bromo-2-cyclohexa-2,4-dien-1-yl-2,3'-dimethyl-2'-methylsulfanylspiro[3H-chromene-4,5'-imidazole]-4'-one is sourced from PubChem (CID 70238346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).