2-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)-5-(hydroxymethyl)phenyl]-1-(5-isocyano-3H-pyrrol-2-yl)ethanone

C23H26N4O4S — CID 58386925

IUPAC2-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)-5-(hydroxymethyl)phenyl]-1-(5-isocyano-3H-pyrrol-2-yl)ethanone
SMILES[C-]#[N+]C1=CCC(C(=O)Cc2cc(CO)c(C3CNS(=O)(=O)NC3)cc2C2=CCCCC2)=N1
InChIInChI=1S/C23H26N4O4S/c1-24-23-8-7-21(27-23)22(29)10-16-9-17(14-28)20(18-12-25-32(30,31)26-13-18)11-19(16)15-5-3-2-4-6-15/h5,8-9,11,18,25-26,28H,2-4,6-7,10,12-14H2
InChIKeyXOKGKKRFISTCJR-UHFFFAOYSA-N
MW454.55 g/mol
LogP2.37
Rot. Bonds6

About 2-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)-5-(hydroxymethyl)phenyl]-1-(5-isocyano-3H-pyrrol-2-yl)ethanone

2-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)-5-(hydroxymethyl)phenyl]-1-(5-isocyano-3H-pyrrol-2-yl)ethanone (PubChem CID 58386925) has the molecular formula C23H26N4O4S and a molecular weight of 454.55 g/mol. Its IUPAC name is 2-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)-5-(hydroxymethyl)phenyl]-1-(5-isocyano-3H-pyrrol-2-yl)ethanone.

Molecular Properties

Compound Name2-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)-5-(hydroxymethyl)phenyl]-1-(5-isocyano-3H-pyrrol-2-yl)ethanone
PubChem CID58386925
Molecular FormulaC23H26N4O4S
Molecular Weight454.55 g/mol
Exact Mass454.17
IUPAC Name2-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)-5-(hydroxymethyl)phenyl]-1-(5-isocyano-3H-pyrrol-2-yl)ethanone
SMILES[C-]#[N+]C1=CCC(C(=O)Cc2cc(CO)c(C3CNS(=O)(=O)NC3)cc2C2=CCCCC2)=N1
InChIInChI=1S/C23H26N4O4S/c1-24-23-8-7-21(27-23)22(29)10-16-9-17(14-28)20(18-12-25-32(30,31)26-13-18)11-19(16)15-5-3-2-4-6-15/h5,8-9,11,18,25-26,28H,2-4,6-7,10,12-14H2
InChIKeyXOKGKKRFISTCJR-UHFFFAOYSA-N
XLogP2.37
TPSA112.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)-5-(hydroxymethyl)phenyl]-1-(5-isocyano-3H-pyrrol-2-yl)ethanone?
The IUPAC name of 2-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)-5-(hydroxymethyl)phenyl]-1-(5-isocyano-3H-pyrrol-2-yl)ethanone (CID 58386925) is 2-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)-5-(hydroxymethyl)phenyl]-1-(5-isocyano-3H-pyrrol-2-yl)ethanone.
What is the SMILES notation for 2-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)-5-(hydroxymethyl)phenyl]-1-(5-isocyano-3H-pyrrol-2-yl)ethanone?
The canonical SMILES for 2-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)-5-(hydroxymethyl)phenyl]-1-(5-isocyano-3H-pyrrol-2-yl)ethanone is [C-]#[N+]C1=CCC(C(=O)Cc2cc(CO)c(C3CNS(=O)(=O)NC3)cc2C2=CCCCC2)=N1.
What is the InChIKey of 2-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)-5-(hydroxymethyl)phenyl]-1-(5-isocyano-3H-pyrrol-2-yl)ethanone?
The InChIKey is XOKGKKRFISTCJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4S/c1-24-23-8-7-21(27-23)22(29)10-16-9-17(14-28)20(18-12-25-32(30,31)26-13-18)11-19(16)15-5-3-2-4-6-15/h5,8-9,11,18,25-26,28H,2-4,6-7,10,12-14H2.
What are the key properties of 2-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)-5-(hydroxymethyl)phenyl]-1-(5-isocyano-3H-pyrrol-2-yl)ethanone?
2-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)-5-(hydroxymethyl)phenyl]-1-(5-isocyano-3H-pyrrol-2-yl)ethanone has a molecular weight of 454.55 g/mol, XLogP of 2.37, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)-5-(hydroxymethyl)phenyl]-1-(5-isocyano-3H-pyrrol-2-yl)ethanone is sourced from PubChem (CID 58386925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).