3-[(1-methylimidazol-2-yl)methyl]-2,2-dioxo-1H-2λ6,3-benzothiazin-4-one

C13H13N3O3S — CID 71970822

IUPAC3-[(1-methylimidazol-2-yl)methyl]-2,2-dioxo-1H-2λ6,3-benzothiazin-4-one
SMILESCn1ccnc1CN1C(=O)c2ccccc2CS1(=O)=O
InChIInChI=1S/C13H13N3O3S/c1-15-7-6-14-12(15)8-16-13(17)11-5-3-2-4-10(11)9-20(16,18)19/h2-7H,8-9H2,1H3
InChIKeyLIRKEIZCLHBQFX-UHFFFAOYSA-N
MW291.33 g/mol
LogP0.91
Rot. Bonds2

About 3-[(1-methylimidazol-2-yl)methyl]-2,2-dioxo-1H-2λ6,3-benzothiazin-4-one

3-[(1-methylimidazol-2-yl)methyl]-2,2-dioxo-1H-2λ6,3-benzothiazin-4-one (PubChem CID 71970822) has the molecular formula C13H13N3O3S and a molecular weight of 291.33 g/mol. Its IUPAC name is 3-[(1-methylimidazol-2-yl)methyl]-2,2-dioxo-1H-2λ6,3-benzothiazin-4-one.

Molecular Properties

Compound Name3-[(1-methylimidazol-2-yl)methyl]-2,2-dioxo-1H-2λ6,3-benzothiazin-4-one
PubChem CID71970822
Molecular FormulaC13H13N3O3S
Molecular Weight291.33 g/mol
Exact Mass291.07
IUPAC Name3-[(1-methylimidazol-2-yl)methyl]-2,2-dioxo-1H-2λ6,3-benzothiazin-4-one
SMILESCn1ccnc1CN1C(=O)c2ccccc2CS1(=O)=O
InChIInChI=1S/C13H13N3O3S/c1-15-7-6-14-12(15)8-16-13(17)11-5-3-2-4-10(11)9-20(16,18)19/h2-7H,8-9H2,1H3
InChIKeyLIRKEIZCLHBQFX-UHFFFAOYSA-N
XLogP0.91
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-methylimidazol-2-yl)methyl]-2,2-dioxo-1H-2λ6,3-benzothiazin-4-one?
The IUPAC name of 3-[(1-methylimidazol-2-yl)methyl]-2,2-dioxo-1H-2λ6,3-benzothiazin-4-one (CID 71970822) is 3-[(1-methylimidazol-2-yl)methyl]-2,2-dioxo-1H-2λ6,3-benzothiazin-4-one.
What is the SMILES notation for 3-[(1-methylimidazol-2-yl)methyl]-2,2-dioxo-1H-2λ6,3-benzothiazin-4-one?
The canonical SMILES for 3-[(1-methylimidazol-2-yl)methyl]-2,2-dioxo-1H-2λ6,3-benzothiazin-4-one is Cn1ccnc1CN1C(=O)c2ccccc2CS1(=O)=O.
What is the InChIKey of 3-[(1-methylimidazol-2-yl)methyl]-2,2-dioxo-1H-2λ6,3-benzothiazin-4-one?
The InChIKey is LIRKEIZCLHBQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S/c1-15-7-6-14-12(15)8-16-13(17)11-5-3-2-4-10(11)9-20(16,18)19/h2-7H,8-9H2,1H3.
What are the key properties of 3-[(1-methylimidazol-2-yl)methyl]-2,2-dioxo-1H-2λ6,3-benzothiazin-4-one?
3-[(1-methylimidazol-2-yl)methyl]-2,2-dioxo-1H-2λ6,3-benzothiazin-4-one has a molecular weight of 291.33 g/mol, XLogP of 0.91, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methylimidazol-2-yl)methyl]-2,2-dioxo-1H-2λ6,3-benzothiazin-4-one is sourced from PubChem (CID 71970822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).