2-methyl-3-(5-nonyl-1,3,4-oxadiazol-2-yl)-1,1-dioxo-1λ6,2-benzothiazin-4-ol

C20H27N3O4S — CID 135838386

IUPAC2-methyl-3-(5-nonyl-1,3,4-oxadiazol-2-yl)-1,1-dioxo-1λ6,2-benzothiazin-4-ol
SMILESCCCCCCCCCc1nnc(C2=C(O)c3ccccc3S(=O)(=O)N2C)o1
InChIInChI=1S/C20H27N3O4S/c1-3-4-5-6-7-8-9-14-17-21-22-20(27-17)18-19(24)15-12-10-11-13-16(15)28(25,26)23(18)2/h10-13,24H,3-9,14H2,1-2H3
InChIKeyDHFIZADYOTYASZ-UHFFFAOYSA-N
MW405.52 g/mol
LogP4.38
Rot. Bonds9

About 2-methyl-3-(5-nonyl-1,3,4-oxadiazol-2-yl)-1,1-dioxo-1λ6,2-benzothiazin-4-ol

2-methyl-3-(5-nonyl-1,3,4-oxadiazol-2-yl)-1,1-dioxo-1λ6,2-benzothiazin-4-ol (PubChem CID 135838386) has the molecular formula C20H27N3O4S and a molecular weight of 405.52 g/mol. Its IUPAC name is 2-methyl-3-(5-nonyl-1,3,4-oxadiazol-2-yl)-1,1-dioxo-1λ6,2-benzothiazin-4-ol.

Molecular Properties

Compound Name2-methyl-3-(5-nonyl-1,3,4-oxadiazol-2-yl)-1,1-dioxo-1λ6,2-benzothiazin-4-ol
PubChem CID135838386
Molecular FormulaC20H27N3O4S
Molecular Weight405.52 g/mol
Exact Mass405.17
IUPAC Name2-methyl-3-(5-nonyl-1,3,4-oxadiazol-2-yl)-1,1-dioxo-1λ6,2-benzothiazin-4-ol
SMILESCCCCCCCCCc1nnc(C2=C(O)c3ccccc3S(=O)(=O)N2C)o1
InChIInChI=1S/C20H27N3O4S/c1-3-4-5-6-7-8-9-14-17-21-22-20(27-17)18-19(24)15-12-10-11-13-16(15)28(25,26)23(18)2/h10-13,24H,3-9,14H2,1-2H3
InChIKeyDHFIZADYOTYASZ-UHFFFAOYSA-N
XLogP4.38
TPSA96.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-methyl-3-(5-nonyl-1,3,4-oxadiazol-2-yl)-1,1-dioxo-1λ6,2-benzothiazin-4-ol?
The IUPAC name of 2-methyl-3-(5-nonyl-1,3,4-oxadiazol-2-yl)-1,1-dioxo-1λ6,2-benzothiazin-4-ol (CID 135838386) is 2-methyl-3-(5-nonyl-1,3,4-oxadiazol-2-yl)-1,1-dioxo-1λ6,2-benzothiazin-4-ol.
What is the SMILES notation for 2-methyl-3-(5-nonyl-1,3,4-oxadiazol-2-yl)-1,1-dioxo-1λ6,2-benzothiazin-4-ol?
The canonical SMILES for 2-methyl-3-(5-nonyl-1,3,4-oxadiazol-2-yl)-1,1-dioxo-1λ6,2-benzothiazin-4-ol is CCCCCCCCCc1nnc(C2=C(O)c3ccccc3S(=O)(=O)N2C)o1.
What is the InChIKey of 2-methyl-3-(5-nonyl-1,3,4-oxadiazol-2-yl)-1,1-dioxo-1λ6,2-benzothiazin-4-ol?
The InChIKey is DHFIZADYOTYASZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4S/c1-3-4-5-6-7-8-9-14-17-21-22-20(27-17)18-19(24)15-12-10-11-13-16(15)28(25,26)23(18)2/h10-13,24H,3-9,14H2,1-2H3.
What are the key properties of 2-methyl-3-(5-nonyl-1,3,4-oxadiazol-2-yl)-1,1-dioxo-1λ6,2-benzothiazin-4-ol?
2-methyl-3-(5-nonyl-1,3,4-oxadiazol-2-yl)-1,1-dioxo-1λ6,2-benzothiazin-4-ol has a molecular weight of 405.52 g/mol, XLogP of 4.38, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(5-nonyl-1,3,4-oxadiazol-2-yl)-1,1-dioxo-1λ6,2-benzothiazin-4-ol is sourced from PubChem (CID 135838386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).