2'-amino-6-bromo-2-(3-chlorophenyl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;6-bromo-2-(3-chlorophenyl)-3'-methyl-2'-methylsulfanylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one

C37H31Br2Cl2N5O4S — CID 160847081

IUPAC2'-amino-6-bromo-2-(3-chlorophenyl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;6-bromo-2-(3-chlorophenyl)-3'-methyl-2'-methylsulfanylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one
SMILESCN1C(=O)C2(CC(c3cccc(Cl)c3)Oc3ccc(Br)cc32)N=C1N.CSC1=NC2(CC(c3cccc(Cl)c3)Oc3ccc(Br)cc32)C(=O)N1C
InChIInChI=1S/C19H16BrClN2O2S.C18H15BrClN3O2/c1-23-17(24)19(22-18(23)26-2)10-16(11-4-3-5-13(21)8-11)25-15-7-6-12(20)9-14(15)19;1-23-16(24)18(22-17(23)21)9-15(10-3-2-4-12(20)7-10)25-14-6-5-11(19)8-13(14)18/h3-9,16H,10H2,1-2H3;2-8,15H,9H2,1H3,(H2,21,22)
InChIKeySITVRYSPVAETMW-UHFFFAOYSA-N
MW872.47 g/mol
LogP8.62
Rot. Bonds2

About 2'-amino-6-bromo-2-(3-chlorophenyl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;6-bromo-2-(3-chlorophenyl)-3'-methyl-2'-methylsulfanylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one

2'-amino-6-bromo-2-(3-chlorophenyl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;6-bromo-2-(3-chlorophenyl)-3'-methyl-2'-methylsulfanylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one (PubChem CID 160847081) has the molecular formula C37H31Br2Cl2N5O4S and a molecular weight of 872.47 g/mol. Its IUPAC name is 2'-amino-6-bromo-2-(3-chlorophenyl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;6-bromo-2-(3-chlorophenyl)-3'-methyl-2'-methylsulfanylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one.

Molecular Properties

Compound Name2'-amino-6-bromo-2-(3-chlorophenyl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;6-bromo-2-(3-chlorophenyl)-3'-methyl-2'-methylsulfanylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one
PubChem CID160847081
Molecular FormulaC37H31Br2Cl2N5O4S
Molecular Weight872.47 g/mol
Exact Mass868.98
IUPAC Name2'-amino-6-bromo-2-(3-chlorophenyl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;6-bromo-2-(3-chlorophenyl)-3'-methyl-2'-methylsulfanylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one
SMILESCN1C(=O)C2(CC(c3cccc(Cl)c3)Oc3ccc(Br)cc32)N=C1N.CSC1=NC2(CC(c3cccc(Cl)c3)Oc3ccc(Br)cc32)C(=O)N1C
InChIInChI=1S/C19H16BrClN2O2S.C18H15BrClN3O2/c1-23-17(24)19(22-18(23)26-2)10-16(11-4-3-5-13(21)8-11)25-15-7-6-12(20)9-14(15)19;1-23-16(24)18(22-17(23)21)9-15(10-3-2-4-12(20)7-10)25-14-6-5-11(19)8-13(14)18/h3-9,16H,10H2,1-2H3;2-8,15H,9H2,1H3,(H2,21,22)
InChIKeySITVRYSPVAETMW-UHFFFAOYSA-N
XLogP8.62
TPSA109.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500872.47
LogP ≤ 58.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2'-amino-6-bromo-2-(3-chlorophenyl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;6-bromo-2-(3-chlorophenyl)-3'-methyl-2'-methylsulfanylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one with MolForge

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Related Compounds

(2R,4S)-2'-amino-6-bromo-3'-methyl-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;(2S,4S)-2'-amino-6-bromo-3'-methyl-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;6-bromo-3'-methyl-2'-methylsulfanyl-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one
CID 159265357
2'-amino-6-bromo-3'-methyl-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;(3-propanoylphenyl)boronic acid
CID 123873643
2'-amino-6-bromo-2-(3-methoxyphenyl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;2'-amino-6-(3-isocyanophenyl)-2-(3-methoxyphenyl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;(3-isocyanophenyl)boronic acid
CID 160924595
2'-amino-6-bromo-3'-methyl-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;2-(2'-amino-1'-methyl-5'-oxo-2-phenylspiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl)benzonitrile;(2-cyanophenyl)boronic acid
CID 159883497
2-(2'-amino-1'-methyl-5'-oxo-2-phenylspiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl)benzonitrile
CID 58424375
2'-amino-3'-methyl-6-[4-(methylaminomethyl)phenyl]-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;formaldehyde
CID 143944589
CID 158015033
CID 158015033
N-[[3-(2'-amino-1'-methyl-5'-oxo-2-phenylspiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl)phenyl]methyl]acetamide
CID 67385010
2'-amino-6-bromo-2-(5-methoxy-5-methylhexan-3-yl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one
CID 143944410
5-(2'-amino-1'-methyl-5'-oxo-2-phenylspiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl)pyridine-3-carbonitrile
CID 46178646
CID 58424261
CID 58424261
3-[2'-amino-2-(2,3-difluorophenyl)-1'-methyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile
CID 58424175

Frequently Asked Questions

What is the IUPAC name of 2'-amino-6-bromo-2-(3-chlorophenyl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;6-bromo-2-(3-chlorophenyl)-3'-methyl-2'-methylsulfanylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one?
The IUPAC name of 2'-amino-6-bromo-2-(3-chlorophenyl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;6-bromo-2-(3-chlorophenyl)-3'-methyl-2'-methylsulfanylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one (CID 160847081) is 2'-amino-6-bromo-2-(3-chlorophenyl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;6-bromo-2-(3-chlorophenyl)-3'-methyl-2'-methylsulfanylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one.
What is the SMILES notation for 2'-amino-6-bromo-2-(3-chlorophenyl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;6-bromo-2-(3-chlorophenyl)-3'-methyl-2'-methylsulfanylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one?
The canonical SMILES for 2'-amino-6-bromo-2-(3-chlorophenyl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;6-bromo-2-(3-chlorophenyl)-3'-methyl-2'-methylsulfanylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one is CN1C(=O)C2(CC(c3cccc(Cl)c3)Oc3ccc(Br)cc32)N=C1N.CSC1=NC2(CC(c3cccc(Cl)c3)Oc3ccc(Br)cc32)C(=O)N1C.
What is the InChIKey of 2'-amino-6-bromo-2-(3-chlorophenyl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;6-bromo-2-(3-chlorophenyl)-3'-methyl-2'-methylsulfanylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one?
The InChIKey is SITVRYSPVAETMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrClN2O2S.C18H15BrClN3O2/c1-23-17(24)19(22-18(23)26-2)10-16(11-4-3-5-13(21)8-11)25-15-7-6-12(20)9-14(15)19;1-23-16(24)18(22-17(23)21)9-15(10-3-2-4-12(20)7-10)25-14-6-5-11(19)8-13(14)18/h3-9,16H,10H2,1-2H3;2-8,15H,9H2,1H3,(H2,21,22).
What are the key properties of 2'-amino-6-bromo-2-(3-chlorophenyl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;6-bromo-2-(3-chlorophenyl)-3'-methyl-2'-methylsulfanylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one?
2'-amino-6-bromo-2-(3-chlorophenyl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;6-bromo-2-(3-chlorophenyl)-3'-methyl-2'-methylsulfanylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one has a molecular weight of 872.47 g/mol, XLogP of 8.62, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-amino-6-bromo-2-(3-chlorophenyl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;6-bromo-2-(3-chlorophenyl)-3'-methyl-2'-methylsulfanylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one is sourced from PubChem (CID 160847081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).