7-chloro-1,1-dioxo-N-[(1R)-1-phenylethyl]-4H-pyrido[2,3-e][1,2,4]thiadiazin-3-imine

C14H13ClN4O2S — CID 135407016

IUPAC7-chloro-1,1-dioxo-N-[(1R)-1-phenylethyl]-4H-pyrido[2,3-e][1,2,4]thiadiazin-3-imine
SMILESC[C@@H](/N=C1\Nc2ncc(Cl)cc2S(=O)(=O)N1)c1ccccc1
InChIInChI=1S/C14H13ClN4O2S/c1-9(10-5-3-2-4-6-10)17-14-18-13-12(22(20,21)19-14)7-11(15)8-16-13/h2-9H,1H3,(H2,16,17,18,19)/t9-/m1/s1
InChIKeyNPJNUDQXBCUELD-SECBINFHSA-N
MW336.80 g/mol
LogP2.56
Rot. Bonds2

About 7-chloro-1,1-dioxo-N-[(1R)-1-phenylethyl]-4H-pyrido[2,3-e][1,2,4]thiadiazin-3-imine

7-chloro-1,1-dioxo-N-[(1R)-1-phenylethyl]-4H-pyrido[2,3-e][1,2,4]thiadiazin-3-imine (PubChem CID 135407016) has the molecular formula C14H13ClN4O2S and a molecular weight of 336.80 g/mol. Its IUPAC name is 7-chloro-1,1-dioxo-N-[(1R)-1-phenylethyl]-4H-pyrido[2,3-e][1,2,4]thiadiazin-3-imine.

Molecular Properties

Compound Name7-chloro-1,1-dioxo-N-[(1R)-1-phenylethyl]-4H-pyrido[2,3-e][1,2,4]thiadiazin-3-imine
PubChem CID135407016
Molecular FormulaC14H13ClN4O2S
Molecular Weight336.80 g/mol
Exact Mass336.04
IUPAC Name7-chloro-1,1-dioxo-N-[(1R)-1-phenylethyl]-4H-pyrido[2,3-e][1,2,4]thiadiazin-3-imine
SMILESC[C@@H](/N=C1\Nc2ncc(Cl)cc2S(=O)(=O)N1)c1ccccc1
InChIInChI=1S/C14H13ClN4O2S/c1-9(10-5-3-2-4-6-10)17-14-18-13-12(22(20,21)19-14)7-11(15)8-16-13/h2-9H,1H3,(H2,16,17,18,19)/t9-/m1/s1
InChIKeyNPJNUDQXBCUELD-SECBINFHSA-N
XLogP2.56
TPSA83.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.80
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-1,1-dioxo-N-[(1R)-1-phenylethyl]-4H-pyrido[2,3-e][1,2,4]thiadiazin-3-imine?
The IUPAC name of 7-chloro-1,1-dioxo-N-[(1R)-1-phenylethyl]-4H-pyrido[2,3-e][1,2,4]thiadiazin-3-imine (CID 135407016) is 7-chloro-1,1-dioxo-N-[(1R)-1-phenylethyl]-4H-pyrido[2,3-e][1,2,4]thiadiazin-3-imine.
What is the SMILES notation for 7-chloro-1,1-dioxo-N-[(1R)-1-phenylethyl]-4H-pyrido[2,3-e][1,2,4]thiadiazin-3-imine?
The canonical SMILES for 7-chloro-1,1-dioxo-N-[(1R)-1-phenylethyl]-4H-pyrido[2,3-e][1,2,4]thiadiazin-3-imine is C[C@@H](/N=C1\Nc2ncc(Cl)cc2S(=O)(=O)N1)c1ccccc1.
What is the InChIKey of 7-chloro-1,1-dioxo-N-[(1R)-1-phenylethyl]-4H-pyrido[2,3-e][1,2,4]thiadiazin-3-imine?
The InChIKey is NPJNUDQXBCUELD-SECBINFHSA-N. The full InChI is InChI=1S/C14H13ClN4O2S/c1-9(10-5-3-2-4-6-10)17-14-18-13-12(22(20,21)19-14)7-11(15)8-16-13/h2-9H,1H3,(H2,16,17,18,19)/t9-/m1/s1.
What are the key properties of 7-chloro-1,1-dioxo-N-[(1R)-1-phenylethyl]-4H-pyrido[2,3-e][1,2,4]thiadiazin-3-imine?
7-chloro-1,1-dioxo-N-[(1R)-1-phenylethyl]-4H-pyrido[2,3-e][1,2,4]thiadiazin-3-imine has a molecular weight of 336.80 g/mol, XLogP of 2.56, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1,1-dioxo-N-[(1R)-1-phenylethyl]-4H-pyrido[2,3-e][1,2,4]thiadiazin-3-imine is sourced from PubChem (CID 135407016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).