[(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylate

C19H20N4O5S — CID 98407824

IUPAC[(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylate
SMILESC/C(N)=C(\C#N)C(=O)COC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12
InChIInChI=1S/C19H20N4O5S/c1-12(21)14(10-20)16(24)11-28-19(25)13-6-7-15-17(9-13)29(26,27)22-18-5-3-2-4-8-23(15)18/h6-7,9H,2-5,8,11,21H2,1H3/b14-12-
InChIKeyBHYFVBHRSANVIC-OWBHPGMISA-N
MW416.46 g/mol
LogP1.65
Rot. Bonds4

About [(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylate

[(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylate (PubChem CID 98407824) has the molecular formula C19H20N4O5S and a molecular weight of 416.46 g/mol. Its IUPAC name is [(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylate.

Molecular Properties

Compound Name[(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylate
PubChem CID98407824
Molecular FormulaC19H20N4O5S
Molecular Weight416.46 g/mol
Exact Mass416.12
IUPAC Name[(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylate
SMILESC/C(N)=C(\C#N)C(=O)COC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12
InChIInChI=1S/C19H20N4O5S/c1-12(21)14(10-20)16(24)11-28-19(25)13-6-7-15-17(9-13)29(26,27)22-18-5-3-2-4-8-23(15)18/h6-7,9H,2-5,8,11,21H2,1H3/b14-12-
InChIKeyBHYFVBHRSANVIC-OWBHPGMISA-N
XLogP1.65
TPSA142.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylate?
The IUPAC name of [(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylate (CID 98407824) is [(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylate.
What is the SMILES notation for [(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylate?
The canonical SMILES for [(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylate is C/C(N)=C(\C#N)C(=O)COC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12.
What is the InChIKey of [(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylate?
The InChIKey is BHYFVBHRSANVIC-OWBHPGMISA-N. The full InChI is InChI=1S/C19H20N4O5S/c1-12(21)14(10-20)16(24)11-28-19(25)13-6-7-15-17(9-13)29(26,27)22-18-5-3-2-4-8-23(15)18/h6-7,9H,2-5,8,11,21H2,1H3/b14-12-.
What are the key properties of [(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylate?
[(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylate has a molecular weight of 416.46 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylate is sourced from PubChem (CID 98407824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).