N-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-propan-2-ylsulfanylbenzamide

C17H16N2O3S2 — CID 47065465

IUPACN-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-propan-2-ylsulfanylbenzamide
SMILESCC(C)Sc1ccc(C(=O)NC2=NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C17H16N2O3S2/c1-11(2)23-13-9-7-12(8-10-13)17(20)18-16-14-5-3-4-6-15(14)24(21,22)19-16/h3-11H,1-2H3,(H,18,19,20)
InChIKeyYMDICZDIQYDRNH-UHFFFAOYSA-N
MW360.46 g/mol
LogP3.07
Rot. Bonds3

About N-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-propan-2-ylsulfanylbenzamide

N-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-propan-2-ylsulfanylbenzamide (PubChem CID 47065465) has the molecular formula C17H16N2O3S2 and a molecular weight of 360.46 g/mol. Its IUPAC name is N-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-propan-2-ylsulfanylbenzamide.

Molecular Properties

Compound NameN-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-propan-2-ylsulfanylbenzamide
PubChem CID47065465
Molecular FormulaC17H16N2O3S2
Molecular Weight360.46 g/mol
Exact Mass360.06
IUPAC NameN-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-propan-2-ylsulfanylbenzamide
SMILESCC(C)Sc1ccc(C(=O)NC2=NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C17H16N2O3S2/c1-11(2)23-13-9-7-12(8-10-13)17(20)18-16-14-5-3-4-6-15(14)24(21,22)19-16/h3-11H,1-2H3,(H,18,19,20)
InChIKeyYMDICZDIQYDRNH-UHFFFAOYSA-N
XLogP3.07
TPSA75.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-propan-2-ylsulfanylbenzamide?
The IUPAC name of N-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-propan-2-ylsulfanylbenzamide (CID 47065465) is N-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-propan-2-ylsulfanylbenzamide.
What is the SMILES notation for N-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-propan-2-ylsulfanylbenzamide?
The canonical SMILES for N-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-propan-2-ylsulfanylbenzamide is CC(C)Sc1ccc(C(=O)NC2=NS(=O)(=O)c3ccccc32)cc1.
What is the InChIKey of N-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-propan-2-ylsulfanylbenzamide?
The InChIKey is YMDICZDIQYDRNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S2/c1-11(2)23-13-9-7-12(8-10-13)17(20)18-16-14-5-3-4-6-15(14)24(21,22)19-16/h3-11H,1-2H3,(H,18,19,20).
What are the key properties of N-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-propan-2-ylsulfanylbenzamide?
N-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-propan-2-ylsulfanylbenzamide has a molecular weight of 360.46 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-propan-2-ylsulfanylbenzamide is sourced from PubChem (CID 47065465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).