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

C11H15ClN4O2S — CID 135456758

IUPAC7-chloro-N-(3-methylbutan-2-yl)-1,1-dioxo-4H-pyrido[2,3-e][1,2,4]thiadiazin-3-imine
SMILESCC(C)C(C)/N=C1\Nc2ncc(Cl)cc2S(=O)(=O)N1
InChIInChI=1S/C11H15ClN4O2S/c1-6(2)7(3)14-11-15-10-9(19(17,18)16-11)4-8(12)5-13-10/h4-7H,1-3H3,(H2,13,14,15,16)
InChIKeyOWFXRSILBICBDO-UHFFFAOYSA-N
MW302.79 g/mol
LogP1.84
Rot. Bonds2

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

7-chloro-N-(3-methylbutan-2-yl)-1,1-dioxo-4H-pyrido[2,3-e][1,2,4]thiadiazin-3-imine (PubChem CID 135456758) has the molecular formula C11H15ClN4O2S and a molecular weight of 302.79 g/mol. Its IUPAC name is 7-chloro-N-(3-methylbutan-2-yl)-1,1-dioxo-4H-pyrido[2,3-e][1,2,4]thiadiazin-3-imine.

Molecular Properties

Compound Name7-chloro-N-(3-methylbutan-2-yl)-1,1-dioxo-4H-pyrido[2,3-e][1,2,4]thiadiazin-3-imine
PubChem CID135456758
Molecular FormulaC11H15ClN4O2S
Molecular Weight302.79 g/mol
Exact Mass302.06
IUPAC Name7-chloro-N-(3-methylbutan-2-yl)-1,1-dioxo-4H-pyrido[2,3-e][1,2,4]thiadiazin-3-imine
SMILESCC(C)C(C)/N=C1\Nc2ncc(Cl)cc2S(=O)(=O)N1
InChIInChI=1S/C11H15ClN4O2S/c1-6(2)7(3)14-11-15-10-9(19(17,18)16-11)4-8(12)5-13-10/h4-7H,1-3H3,(H2,13,14,15,16)
InChIKeyOWFXRSILBICBDO-UHFFFAOYSA-N
XLogP1.84
TPSA83.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.79
LogP ≤ 51.84
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-methylbutan-2-yl)-1,1-dioxo-4H-pyrido[2,3-e][1,2,4]thiadiazin-3-imine?
The IUPAC name of 7-chloro-N-(3-methylbutan-2-yl)-1,1-dioxo-4H-pyrido[2,3-e][1,2,4]thiadiazin-3-imine (CID 135456758) is 7-chloro-N-(3-methylbutan-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-methylbutan-2-yl)-1,1-dioxo-4H-pyrido[2,3-e][1,2,4]thiadiazin-3-imine?
The canonical SMILES for 7-chloro-N-(3-methylbutan-2-yl)-1,1-dioxo-4H-pyrido[2,3-e][1,2,4]thiadiazin-3-imine is CC(C)C(C)/N=C1\Nc2ncc(Cl)cc2S(=O)(=O)N1.
What is the InChIKey of 7-chloro-N-(3-methylbutan-2-yl)-1,1-dioxo-4H-pyrido[2,3-e][1,2,4]thiadiazin-3-imine?
The InChIKey is OWFXRSILBICBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN4O2S/c1-6(2)7(3)14-11-15-10-9(19(17,18)16-11)4-8(12)5-13-10/h4-7H,1-3H3,(H2,13,14,15,16).
What are the key properties of 7-chloro-N-(3-methylbutan-2-yl)-1,1-dioxo-4H-pyrido[2,3-e][1,2,4]thiadiazin-3-imine?
7-chloro-N-(3-methylbutan-2-yl)-1,1-dioxo-4H-pyrido[2,3-e][1,2,4]thiadiazin-3-imine has a molecular weight of 302.79 g/mol, XLogP of 1.84, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-(3-methylbutan-2-yl)-1,1-dioxo-4H-pyrido[2,3-e][1,2,4]thiadiazin-3-imine is sourced from PubChem (CID 135456758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).