2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-1,1,3,3-tetraoxo-1,3,2-dithiazinan-5-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone

C24H31N3O5S2 — CID 58386929

IUPAC2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-1,1,3,3-tetraoxo-1,3,2-dithiazinan-5-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone
SMILESCc1cnc(C(=O)Cc2ccc(C3CS(=O)(=O)N(C)S(=O)(=O)C3)cc2C2=CCC(C)(C)CC2)[nH]1
InChIInChI=1S/C24H31N3O5S2/c1-16-13-25-23(26-16)22(28)12-19-6-5-18(11-21(19)17-7-9-24(2,3)10-8-17)20-14-33(29,30)27(4)34(31,32)15-20/h5-7,11,13,20H,8-10,12,14-15H2,1-4H3,(H,25,26)
InChIKeyBJPGEUWPIYXLRP-UHFFFAOYSA-N
MW505.66 g/mol
LogP3.43
Rot. Bonds5

About 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-1,1,3,3-tetraoxo-1,3,2-dithiazinan-5-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone

2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-1,1,3,3-tetraoxo-1,3,2-dithiazinan-5-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone (PubChem CID 58386929) has the molecular formula C24H31N3O5S2 and a molecular weight of 505.66 g/mol. Its IUPAC name is 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-1,1,3,3-tetraoxo-1,3,2-dithiazinan-5-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone.

Molecular Properties

Compound Name2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-1,1,3,3-tetraoxo-1,3,2-dithiazinan-5-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone
PubChem CID58386929
Molecular FormulaC24H31N3O5S2
Molecular Weight505.66 g/mol
Exact Mass505.17
IUPAC Name2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-1,1,3,3-tetraoxo-1,3,2-dithiazinan-5-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone
SMILESCc1cnc(C(=O)Cc2ccc(C3CS(=O)(=O)N(C)S(=O)(=O)C3)cc2C2=CCC(C)(C)CC2)[nH]1
InChIInChI=1S/C24H31N3O5S2/c1-16-13-25-23(26-16)22(28)12-19-6-5-18(11-21(19)17-7-9-24(2,3)10-8-17)20-14-33(29,30)27(4)34(31,32)15-20/h5-7,11,13,20H,8-10,12,14-15H2,1-4H3,(H,25,26)
InChIKeyBJPGEUWPIYXLRP-UHFFFAOYSA-N
XLogP3.43
TPSA117.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.66
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-1,1,3,3-tetraoxo-1,3,2-dithiazinan-5-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-1,1,3,3-tetraoxo-1,3,2-dithiazinan-5-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone?
The IUPAC name of 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-1,1,3,3-tetraoxo-1,3,2-dithiazinan-5-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone (CID 58386929) is 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-1,1,3,3-tetraoxo-1,3,2-dithiazinan-5-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone.
What is the SMILES notation for 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-1,1,3,3-tetraoxo-1,3,2-dithiazinan-5-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone?
The canonical SMILES for 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-1,1,3,3-tetraoxo-1,3,2-dithiazinan-5-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone is Cc1cnc(C(=O)Cc2ccc(C3CS(=O)(=O)N(C)S(=O)(=O)C3)cc2C2=CCC(C)(C)CC2)[nH]1.
What is the InChIKey of 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-1,1,3,3-tetraoxo-1,3,2-dithiazinan-5-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone?
The InChIKey is BJPGEUWPIYXLRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O5S2/c1-16-13-25-23(26-16)22(28)12-19-6-5-18(11-21(19)17-7-9-24(2,3)10-8-17)20-14-33(29,30)27(4)34(31,32)15-20/h5-7,11,13,20H,8-10,12,14-15H2,1-4H3,(H,25,26).
What are the key properties of 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-1,1,3,3-tetraoxo-1,3,2-dithiazinan-5-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone?
2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-1,1,3,3-tetraoxo-1,3,2-dithiazinan-5-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone has a molecular weight of 505.66 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-1,1,3,3-tetraoxo-1,3,2-dithiazinan-5-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone is sourced from PubChem (CID 58386929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).