4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[[(3R)-thiolan-3-yl]methyl]benzamide

C19H19N3O3S2 — CID 124845671

IUPAC4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[[(3R)-thiolan-3-yl]methyl]benzamide
SMILESO=C(NC[C@H]1CCSC1)c1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C19H19N3O3S2/c23-19(20-11-13-9-10-26-12-13)14-5-7-15(8-6-14)21-18-16-3-1-2-4-17(16)27(24,25)22-18/h1-8,13H,9-12H2,(H,20,23)(H,21,22)/t13-/m1/s1
InChIKeyHQXSHFOHDUEQQG-CYBMUJFWSA-N
MW401.51 g/mol
LogP2.73
Rot. Bonds4

About 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[[(3R)-thiolan-3-yl]methyl]benzamide

4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[[(3R)-thiolan-3-yl]methyl]benzamide (PubChem CID 124845671) has the molecular formula C19H19N3O3S2 and a molecular weight of 401.51 g/mol. Its IUPAC name is 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[[(3R)-thiolan-3-yl]methyl]benzamide.

Molecular Properties

Compound Name4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[[(3R)-thiolan-3-yl]methyl]benzamide
PubChem CID124845671
Molecular FormulaC19H19N3O3S2
Molecular Weight401.51 g/mol
Exact Mass401.09
IUPAC Name4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[[(3R)-thiolan-3-yl]methyl]benzamide
SMILESO=C(NC[C@H]1CCSC1)c1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C19H19N3O3S2/c23-19(20-11-13-9-10-26-12-13)14-5-7-15(8-6-14)21-18-16-3-1-2-4-17(16)27(24,25)22-18/h1-8,13H,9-12H2,(H,20,23)(H,21,22)/t13-/m1/s1
InChIKeyHQXSHFOHDUEQQG-CYBMUJFWSA-N
XLogP2.73
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[[(3R)-thiolan-3-yl]methyl]benzamide?
The IUPAC name of 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[[(3R)-thiolan-3-yl]methyl]benzamide (CID 124845671) is 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[[(3R)-thiolan-3-yl]methyl]benzamide.
What is the SMILES notation for 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[[(3R)-thiolan-3-yl]methyl]benzamide?
The canonical SMILES for 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[[(3R)-thiolan-3-yl]methyl]benzamide is O=C(NC[C@H]1CCSC1)c1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1.
What is the InChIKey of 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[[(3R)-thiolan-3-yl]methyl]benzamide?
The InChIKey is HQXSHFOHDUEQQG-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H19N3O3S2/c23-19(20-11-13-9-10-26-12-13)14-5-7-15(8-6-14)21-18-16-3-1-2-4-17(16)27(24,25)22-18/h1-8,13H,9-12H2,(H,20,23)(H,21,22)/t13-/m1/s1.
What are the key properties of 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[[(3R)-thiolan-3-yl]methyl]benzamide?
4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[[(3R)-thiolan-3-yl]methyl]benzamide has a molecular weight of 401.51 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[[(3R)-thiolan-3-yl]methyl]benzamide is sourced from PubChem (CID 124845671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).