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

C12H17ClN4O2S — CID 135494282

IUPAC7-chloro-N-(3,3-dimethylbutan-2-yl)-1,1-dioxo-4H-pyrido[2,3-e][1,2,4]thiadiazin-3-imine
SMILESCC(/N=C1\Nc2ncc(Cl)cc2S(=O)(=O)N1)C(C)(C)C
InChIInChI=1S/C12H17ClN4O2S/c1-7(12(2,3)4)15-11-16-10-9(20(18,19)17-11)5-8(13)6-14-10/h5-7H,1-4H3,(H2,14,15,16,17)
InChIKeyNYFKYCPCICFRRK-UHFFFAOYSA-N
MW316.81 g/mol
LogP2.23
Rot. Bonds1

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

7-chloro-N-(3,3-dimethylbutan-2-yl)-1,1-dioxo-4H-pyrido[2,3-e][1,2,4]thiadiazin-3-imine (PubChem CID 135494282) has the molecular formula C12H17ClN4O2S and a molecular weight of 316.81 g/mol. Its IUPAC name is 7-chloro-N-(3,3-dimethylbutan-2-yl)-1,1-dioxo-4H-pyrido[2,3-e][1,2,4]thiadiazin-3-imine.

Molecular Properties

Compound Name7-chloro-N-(3,3-dimethylbutan-2-yl)-1,1-dioxo-4H-pyrido[2,3-e][1,2,4]thiadiazin-3-imine
PubChem CID135494282
Molecular FormulaC12H17ClN4O2S
Molecular Weight316.81 g/mol
Exact Mass316.08
IUPAC Name7-chloro-N-(3,3-dimethylbutan-2-yl)-1,1-dioxo-4H-pyrido[2,3-e][1,2,4]thiadiazin-3-imine
SMILESCC(/N=C1\Nc2ncc(Cl)cc2S(=O)(=O)N1)C(C)(C)C
InChIInChI=1S/C12H17ClN4O2S/c1-7(12(2,3)4)15-11-16-10-9(20(18,19)17-11)5-8(13)6-14-10/h5-7H,1-4H3,(H2,14,15,16,17)
InChIKeyNYFKYCPCICFRRK-UHFFFAOYSA-N
XLogP2.23
TPSA83.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.81
LogP ≤ 52.23
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-N-(3,3-dimethylbutan-2-yl)-1,1-dioxo-4H-pyrido[2,3-e][1,2,4]thiadiazin-3-imine?
The IUPAC name of 7-chloro-N-(3,3-dimethylbutan-2-yl)-1,1-dioxo-4H-pyrido[2,3-e][1,2,4]thiadiazin-3-imine (CID 135494282) is 7-chloro-N-(3,3-dimethylbutan-2-yl)-1,1-dioxo-4H-pyrido[2,3-e][1,2,4]thiadiazin-3-imine.
What is the SMILES notation for 7-chloro-N-(3,3-dimethylbutan-2-yl)-1,1-dioxo-4H-pyrido[2,3-e][1,2,4]thiadiazin-3-imine?
The canonical SMILES for 7-chloro-N-(3,3-dimethylbutan-2-yl)-1,1-dioxo-4H-pyrido[2,3-e][1,2,4]thiadiazin-3-imine is CC(/N=C1\Nc2ncc(Cl)cc2S(=O)(=O)N1)C(C)(C)C.
What is the InChIKey of 7-chloro-N-(3,3-dimethylbutan-2-yl)-1,1-dioxo-4H-pyrido[2,3-e][1,2,4]thiadiazin-3-imine?
The InChIKey is NYFKYCPCICFRRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN4O2S/c1-7(12(2,3)4)15-11-16-10-9(20(18,19)17-11)5-8(13)6-14-10/h5-7H,1-4H3,(H2,14,15,16,17).
What are the key properties of 7-chloro-N-(3,3-dimethylbutan-2-yl)-1,1-dioxo-4H-pyrido[2,3-e][1,2,4]thiadiazin-3-imine?
7-chloro-N-(3,3-dimethylbutan-2-yl)-1,1-dioxo-4H-pyrido[2,3-e][1,2,4]thiadiazin-3-imine has a molecular weight of 316.81 g/mol, XLogP of 2.23, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-(3,3-dimethylbutan-2-yl)-1,1-dioxo-4H-pyrido[2,3-e][1,2,4]thiadiazin-3-imine is sourced from PubChem (CID 135494282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).