2-[[4-(methylamino)-2-pyridinyl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one

C14H13N3O3S — CID 79244517

IUPAC2-[[4-(methylamino)-2-pyridinyl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCNc1ccnc(CN2C(=O)c3ccccc3S2(=O)=O)c1
InChIInChI=1S/C14H13N3O3S/c1-15-10-6-7-16-11(8-10)9-17-14(18)12-4-2-3-5-13(12)21(17,19)20/h2-8H,9H2,1H3,(H,15,16)
InChIKeyXKXZAZISCWDIIJ-UHFFFAOYSA-N
MW303.34 g/mol
LogP1.47
Rot. Bonds3

About 2-[[4-(methylamino)-2-pyridinyl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one

2-[[4-(methylamino)-2-pyridinyl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 79244517) has the molecular formula C14H13N3O3S and a molecular weight of 303.34 g/mol. Its IUPAC name is 2-[[4-(methylamino)-2-pyridinyl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[[4-(methylamino)-2-pyridinyl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID79244517
Molecular FormulaC14H13N3O3S
Molecular Weight303.34 g/mol
Exact Mass303.07
IUPAC Name2-[[4-(methylamino)-2-pyridinyl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCNc1ccnc(CN2C(=O)c3ccccc3S2(=O)=O)c1
InChIInChI=1S/C14H13N3O3S/c1-15-10-6-7-16-11(8-10)9-17-14(18)12-4-2-3-5-13(12)21(17,19)20/h2-8H,9H2,1H3,(H,15,16)
InChIKeyXKXZAZISCWDIIJ-UHFFFAOYSA-N
XLogP1.47
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(methylamino)-2-pyridinyl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 2-[[4-(methylamino)-2-pyridinyl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one (CID 79244517) is 2-[[4-(methylamino)-2-pyridinyl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[[4-(methylamino)-2-pyridinyl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[[4-(methylamino)-2-pyridinyl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one is CNc1ccnc(CN2C(=O)c3ccccc3S2(=O)=O)c1.
What is the InChIKey of 2-[[4-(methylamino)-2-pyridinyl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is XKXZAZISCWDIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3S/c1-15-10-6-7-16-11(8-10)9-17-14(18)12-4-2-3-5-13(12)21(17,19)20/h2-8H,9H2,1H3,(H,15,16).
What are the key properties of 2-[[4-(methylamino)-2-pyridinyl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one?
2-[[4-(methylamino)-2-pyridinyl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 303.34 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(methylamino)-2-pyridinyl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 79244517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).