(5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-sulfonic acid

C19H14BrCl2N3O4S — CID 59923705

IUPAC(5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-sulfonic acid
SMILESC[C@@]1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(S(=O)(=O)O)n21
InChIInChI=1S/C19H14BrCl2N3O4S/c1-19(9-11-2-4-12(20)5-3-11)17(26)24(15-7-13(21)6-14(22)8-15)18-23-10-16(25(18)19)30(27,28)29/h2-8,10H,9H2,1H3,(H,27,28,29)/t19-/m1/s1
InChIKeyMJUNZKBMSAKRSA-LJQANCHMSA-N
MW531.22 g/mol
LogP4.84
Rot. Bonds4

About (5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-sulfonic acid

(5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-sulfonic acid (PubChem CID 59923705) has the molecular formula C19H14BrCl2N3O4S and a molecular weight of 531.22 g/mol. Its IUPAC name is (5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-sulfonic acid.

Molecular Properties

Compound Name(5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-sulfonic acid
PubChem CID59923705
Molecular FormulaC19H14BrCl2N3O4S
Molecular Weight531.22 g/mol
Exact Mass528.93
IUPAC Name(5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-sulfonic acid
SMILESC[C@@]1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(S(=O)(=O)O)n21
InChIInChI=1S/C19H14BrCl2N3O4S/c1-19(9-11-2-4-12(20)5-3-11)17(26)24(15-7-13(21)6-14(22)8-15)18-23-10-16(25(18)19)30(27,28)29/h2-8,10H,9H2,1H3,(H,27,28,29)/t19-/m1/s1
InChIKeyMJUNZKBMSAKRSA-LJQANCHMSA-N
XLogP4.84
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.22
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-sulfonic acid?
The IUPAC name of (5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-sulfonic acid (CID 59923705) is (5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-sulfonic acid.
What is the SMILES notation for (5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-sulfonic acid?
The canonical SMILES for (5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-sulfonic acid is C[C@@]1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(S(=O)(=O)O)n21.
What is the InChIKey of (5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-sulfonic acid?
The InChIKey is MJUNZKBMSAKRSA-LJQANCHMSA-N. The full InChI is InChI=1S/C19H14BrCl2N3O4S/c1-19(9-11-2-4-12(20)5-3-11)17(26)24(15-7-13(21)6-14(22)8-15)18-23-10-16(25(18)19)30(27,28)29/h2-8,10H,9H2,1H3,(H,27,28,29)/t19-/m1/s1.
What are the key properties of (5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-sulfonic acid?
(5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-sulfonic acid has a molecular weight of 531.22 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-sulfonic acid is sourced from PubChem (CID 59923705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).