2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-ol

C17H20N2O3S — CID 51107762

IUPAC2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-ol
SMILESCN(C)Cc1ccccc1CN1C(O)c2ccccc2S1(=O)=O
InChIInChI=1S/C17H20N2O3S/c1-18(2)11-13-7-3-4-8-14(13)12-19-17(20)15-9-5-6-10-16(15)23(19,21)22/h3-10,17,20H,11-12H2,1-2H3
InChIKeyMGVBKAGZKQLFPI-UHFFFAOYSA-N
MW332.43 g/mol
LogP1.94
Rot. Bonds4

About 2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-ol

2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-ol (PubChem CID 51107762) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is 2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-ol.

Molecular Properties

Compound Name2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-ol
PubChem CID51107762
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC Name2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-ol
SMILESCN(C)Cc1ccccc1CN1C(O)c2ccccc2S1(=O)=O
InChIInChI=1S/C17H20N2O3S/c1-18(2)11-13-7-3-4-8-14(13)12-19-17(20)15-9-5-6-10-16(15)23(19,21)22/h3-10,17,20H,11-12H2,1-2H3
InChIKeyMGVBKAGZKQLFPI-UHFFFAOYSA-N
XLogP1.94
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-ol?
The IUPAC name of 2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-ol (CID 51107762) is 2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-ol.
What is the SMILES notation for 2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-ol?
The canonical SMILES for 2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-ol is CN(C)Cc1ccccc1CN1C(O)c2ccccc2S1(=O)=O.
What is the InChIKey of 2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-ol?
The InChIKey is MGVBKAGZKQLFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-18(2)11-13-7-3-4-8-14(13)12-19-17(20)15-9-5-6-10-16(15)23(19,21)22/h3-10,17,20H,11-12H2,1-2H3.
What are the key properties of 2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-ol?
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-ol has a molecular weight of 332.43 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-ol is sourced from PubChem (CID 51107762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).