N-[3-(5-amino-6-methyl-1,1-dioxo-3,6-dihydro-2H-1,4-thiazin-3-yl)-4-fluorophenyl]formamide

C12H14FN3O3S — CID 126633533

IUPACN-[3-(5-amino-6-methyl-1,1-dioxo-3,6-dihydro-2H-1,4-thiazin-3-yl)-4-fluorophenyl]formamide
SMILESCC1C(N)=NC(c2cc(NC=O)ccc2F)CS1(=O)=O
InChIInChI=1S/C12H14FN3O3S/c1-7-12(14)16-11(5-20(7,18)19)9-4-8(15-6-17)2-3-10(9)13/h2-4,6-7,11H,5H2,1H3,(H2,14,16)(H,15,17)
InChIKeyRRCYEYKNOZFWKO-UHFFFAOYSA-N
MW299.33 g/mol
LogP0.61
Rot. Bonds3

About N-[3-(5-amino-6-methyl-1,1-dioxo-3,6-dihydro-2H-1,4-thiazin-3-yl)-4-fluorophenyl]formamide

N-[3-(5-amino-6-methyl-1,1-dioxo-3,6-dihydro-2H-1,4-thiazin-3-yl)-4-fluorophenyl]formamide (PubChem CID 126633533) has the molecular formula C12H14FN3O3S and a molecular weight of 299.33 g/mol. Its IUPAC name is N-[3-(5-amino-6-methyl-1,1-dioxo-3,6-dihydro-2H-1,4-thiazin-3-yl)-4-fluorophenyl]formamide.

Molecular Properties

Compound NameN-[3-(5-amino-6-methyl-1,1-dioxo-3,6-dihydro-2H-1,4-thiazin-3-yl)-4-fluorophenyl]formamide
PubChem CID126633533
Molecular FormulaC12H14FN3O3S
Molecular Weight299.33 g/mol
Exact Mass299.07
IUPAC NameN-[3-(5-amino-6-methyl-1,1-dioxo-3,6-dihydro-2H-1,4-thiazin-3-yl)-4-fluorophenyl]formamide
SMILESCC1C(N)=NC(c2cc(NC=O)ccc2F)CS1(=O)=O
InChIInChI=1S/C12H14FN3O3S/c1-7-12(14)16-11(5-20(7,18)19)9-4-8(15-6-17)2-3-10(9)13/h2-4,6-7,11H,5H2,1H3,(H2,14,16)(H,15,17)
InChIKeyRRCYEYKNOZFWKO-UHFFFAOYSA-N
XLogP0.61
TPSA101.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(5-amino-6-methyl-1,1-dioxo-3,6-dihydro-2H-1,4-thiazin-3-yl)-4-fluorophenyl]formamide?
The IUPAC name of N-[3-(5-amino-6-methyl-1,1-dioxo-3,6-dihydro-2H-1,4-thiazin-3-yl)-4-fluorophenyl]formamide (CID 126633533) is N-[3-(5-amino-6-methyl-1,1-dioxo-3,6-dihydro-2H-1,4-thiazin-3-yl)-4-fluorophenyl]formamide.
What is the SMILES notation for N-[3-(5-amino-6-methyl-1,1-dioxo-3,6-dihydro-2H-1,4-thiazin-3-yl)-4-fluorophenyl]formamide?
The canonical SMILES for N-[3-(5-amino-6-methyl-1,1-dioxo-3,6-dihydro-2H-1,4-thiazin-3-yl)-4-fluorophenyl]formamide is CC1C(N)=NC(c2cc(NC=O)ccc2F)CS1(=O)=O.
What is the InChIKey of N-[3-(5-amino-6-methyl-1,1-dioxo-3,6-dihydro-2H-1,4-thiazin-3-yl)-4-fluorophenyl]formamide?
The InChIKey is RRCYEYKNOZFWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O3S/c1-7-12(14)16-11(5-20(7,18)19)9-4-8(15-6-17)2-3-10(9)13/h2-4,6-7,11H,5H2,1H3,(H2,14,16)(H,15,17).
What are the key properties of N-[3-(5-amino-6-methyl-1,1-dioxo-3,6-dihydro-2H-1,4-thiazin-3-yl)-4-fluorophenyl]formamide?
N-[3-(5-amino-6-methyl-1,1-dioxo-3,6-dihydro-2H-1,4-thiazin-3-yl)-4-fluorophenyl]formamide has a molecular weight of 299.33 g/mol, XLogP of 0.61, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-amino-6-methyl-1,1-dioxo-3,6-dihydro-2H-1,4-thiazin-3-yl)-4-fluorophenyl]formamide is sourced from PubChem (CID 126633533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).