N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxamide

C17H18FN3O3S2 — CID 9490205

IUPACN-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxamide
SMILESO=C(NCCSCc1ccccc1F)C1=CN2CCS(=O)(=O)N=C2C=C1
InChIInChI=1S/C17H18FN3O3S2/c18-15-4-2-1-3-14(15)12-25-9-7-19-17(22)13-5-6-16-20-26(23,24)10-8-21(16)11-13/h1-6,11H,7-10,12H2,(H,19,22)
InChIKeyAIMVHTABZILHJH-UHFFFAOYSA-N
MW395.48 g/mol
LogP1.67
Rot. Bonds6

About N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxamide

N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxamide (PubChem CID 9490205) has the molecular formula C17H18FN3O3S2 and a molecular weight of 395.48 g/mol. Its IUPAC name is N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxamide.

Molecular Properties

Compound NameN-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxamide
PubChem CID9490205
Molecular FormulaC17H18FN3O3S2
Molecular Weight395.48 g/mol
Exact Mass395.08
IUPAC NameN-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxamide
SMILESO=C(NCCSCc1ccccc1F)C1=CN2CCS(=O)(=O)N=C2C=C1
InChIInChI=1S/C17H18FN3O3S2/c18-15-4-2-1-3-14(15)12-25-9-7-19-17(22)13-5-6-16-20-26(23,24)10-8-21(16)11-13/h1-6,11H,7-10,12H2,(H,19,22)
InChIKeyAIMVHTABZILHJH-UHFFFAOYSA-N
XLogP1.67
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxamide?
The IUPAC name of N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxamide (CID 9490205) is N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxamide.
What is the SMILES notation for N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxamide?
The canonical SMILES for N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxamide is O=C(NCCSCc1ccccc1F)C1=CN2CCS(=O)(=O)N=C2C=C1.
What is the InChIKey of N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxamide?
The InChIKey is AIMVHTABZILHJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O3S2/c18-15-4-2-1-3-14(15)12-25-9-7-19-17(22)13-5-6-16-20-26(23,24)10-8-21(16)11-13/h1-6,11H,7-10,12H2,(H,19,22).
What are the key properties of N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxamide?
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxamide has a molecular weight of 395.48 g/mol, XLogP of 1.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxamide is sourced from PubChem (CID 9490205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).