6-chloro-2-[[3-(dimethylamino)phenyl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one

C16H15ClN2O3S — CID 167889195

IUPAC6-chloro-2-[[3-(dimethylamino)phenyl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCN(C)c1cccc(CN2C(=O)c3ccc(Cl)cc3S2(=O)=O)c1
InChIInChI=1S/C16H15ClN2O3S/c1-18(2)13-5-3-4-11(8-13)10-19-16(20)14-7-6-12(17)9-15(14)23(19,21)22/h3-9H,10H2,1-2H3
InChIKeyFDANGOGDSPJTCJ-UHFFFAOYSA-N
MW350.83 g/mol
LogP2.75
Rot. Bonds3

About 6-chloro-2-[[3-(dimethylamino)phenyl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one

6-chloro-2-[[3-(dimethylamino)phenyl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 167889195) has the molecular formula C16H15ClN2O3S and a molecular weight of 350.83 g/mol. Its IUPAC name is 6-chloro-2-[[3-(dimethylamino)phenyl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name6-chloro-2-[[3-(dimethylamino)phenyl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID167889195
Molecular FormulaC16H15ClN2O3S
Molecular Weight350.83 g/mol
Exact Mass350.05
IUPAC Name6-chloro-2-[[3-(dimethylamino)phenyl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCN(C)c1cccc(CN2C(=O)c3ccc(Cl)cc3S2(=O)=O)c1
InChIInChI=1S/C16H15ClN2O3S/c1-18(2)13-5-3-4-11(8-13)10-19-16(20)14-7-6-12(17)9-15(14)23(19,21)22/h3-9H,10H2,1-2H3
InChIKeyFDANGOGDSPJTCJ-UHFFFAOYSA-N
XLogP2.75
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.83
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[[3-(dimethylamino)phenyl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 6-chloro-2-[[3-(dimethylamino)phenyl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one (CID 167889195) is 6-chloro-2-[[3-(dimethylamino)phenyl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 6-chloro-2-[[3-(dimethylamino)phenyl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 6-chloro-2-[[3-(dimethylamino)phenyl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one is CN(C)c1cccc(CN2C(=O)c3ccc(Cl)cc3S2(=O)=O)c1.
What is the InChIKey of 6-chloro-2-[[3-(dimethylamino)phenyl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is FDANGOGDSPJTCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O3S/c1-18(2)13-5-3-4-11(8-13)10-19-16(20)14-7-6-12(17)9-15(14)23(19,21)22/h3-9H,10H2,1-2H3.
What are the key properties of 6-chloro-2-[[3-(dimethylamino)phenyl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one?
6-chloro-2-[[3-(dimethylamino)phenyl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 350.83 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[[3-(dimethylamino)phenyl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 167889195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).