1-[(1-methylbenzotriazol-5-yl)methyl]-2,2-dioxo-2λ6,1-benzothiazin-4-one

C16H14N4O3S — CID 167811483

IUPAC1-[(1-methylbenzotriazol-5-yl)methyl]-2,2-dioxo-2λ6,1-benzothiazin-4-one
SMILESCn1nnc2cc(CN3c4ccccc4C(=O)CS3(=O)=O)ccc21
InChIInChI=1S/C16H14N4O3S/c1-19-15-7-6-11(8-13(15)17-18-19)9-20-14-5-3-2-4-12(14)16(21)10-24(20,22)23/h2-8H,9-10H2,1H3
InChIKeyLQFLWJIXDCEJIU-UHFFFAOYSA-N
MW342.38 g/mol
LogP1.50
Rot. Bonds2

About 1-[(1-methylbenzotriazol-5-yl)methyl]-2,2-dioxo-2λ6,1-benzothiazin-4-one

1-[(1-methylbenzotriazol-5-yl)methyl]-2,2-dioxo-2λ6,1-benzothiazin-4-one (PubChem CID 167811483) has the molecular formula C16H14N4O3S and a molecular weight of 342.38 g/mol. Its IUPAC name is 1-[(1-methylbenzotriazol-5-yl)methyl]-2,2-dioxo-2λ6,1-benzothiazin-4-one.

Molecular Properties

Compound Name1-[(1-methylbenzotriazol-5-yl)methyl]-2,2-dioxo-2λ6,1-benzothiazin-4-one
PubChem CID167811483
Molecular FormulaC16H14N4O3S
Molecular Weight342.38 g/mol
Exact Mass342.08
IUPAC Name1-[(1-methylbenzotriazol-5-yl)methyl]-2,2-dioxo-2λ6,1-benzothiazin-4-one
SMILESCn1nnc2cc(CN3c4ccccc4C(=O)CS3(=O)=O)ccc21
InChIInChI=1S/C16H14N4O3S/c1-19-15-7-6-11(8-13(15)17-18-19)9-20-14-5-3-2-4-12(14)16(21)10-24(20,22)23/h2-8H,9-10H2,1H3
InChIKeyLQFLWJIXDCEJIU-UHFFFAOYSA-N
XLogP1.50
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-methylbenzotriazol-5-yl)methyl]-2,2-dioxo-2λ6,1-benzothiazin-4-one?
The IUPAC name of 1-[(1-methylbenzotriazol-5-yl)methyl]-2,2-dioxo-2λ6,1-benzothiazin-4-one (CID 167811483) is 1-[(1-methylbenzotriazol-5-yl)methyl]-2,2-dioxo-2λ6,1-benzothiazin-4-one.
What is the SMILES notation for 1-[(1-methylbenzotriazol-5-yl)methyl]-2,2-dioxo-2λ6,1-benzothiazin-4-one?
The canonical SMILES for 1-[(1-methylbenzotriazol-5-yl)methyl]-2,2-dioxo-2λ6,1-benzothiazin-4-one is Cn1nnc2cc(CN3c4ccccc4C(=O)CS3(=O)=O)ccc21.
What is the InChIKey of 1-[(1-methylbenzotriazol-5-yl)methyl]-2,2-dioxo-2λ6,1-benzothiazin-4-one?
The InChIKey is LQFLWJIXDCEJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O3S/c1-19-15-7-6-11(8-13(15)17-18-19)9-20-14-5-3-2-4-12(14)16(21)10-24(20,22)23/h2-8H,9-10H2,1H3.
What are the key properties of 1-[(1-methylbenzotriazol-5-yl)methyl]-2,2-dioxo-2λ6,1-benzothiazin-4-one?
1-[(1-methylbenzotriazol-5-yl)methyl]-2,2-dioxo-2λ6,1-benzothiazin-4-one has a molecular weight of 342.38 g/mol, XLogP of 1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-methylbenzotriazol-5-yl)methyl]-2,2-dioxo-2λ6,1-benzothiazin-4-one is sourced from PubChem (CID 167811483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).