N-(6-methylsulfonylquinolin-4-yl)-1,3-benzothiazol-5-amine

C17H13N3O2S2 — CID 54673693

IUPACN-(6-methylsulfonylquinolin-4-yl)-1,3-benzothiazol-5-amine
SMILESCS(=O)(=O)c1ccc2nccc(Nc3ccc4scnc4c3)c2c1
InChIInChI=1S/C17H13N3O2S2/c1-24(21,22)12-3-4-14-13(9-12)15(6-7-18-14)20-11-2-5-17-16(8-11)19-10-23-17/h2-10H,1H3,(H,18,20)
InChIKeyXEKDPXXEVXIHAC-UHFFFAOYSA-N
MW355.44 g/mol
LogP3.99
Rot. Bonds3

About N-(6-methylsulfonylquinolin-4-yl)-1,3-benzothiazol-5-amine

N-(6-methylsulfonylquinolin-4-yl)-1,3-benzothiazol-5-amine (PubChem CID 54673693) has the molecular formula C17H13N3O2S2 and a molecular weight of 355.44 g/mol. Its IUPAC name is N-(6-methylsulfonylquinolin-4-yl)-1,3-benzothiazol-5-amine.

Molecular Properties

Compound NameN-(6-methylsulfonylquinolin-4-yl)-1,3-benzothiazol-5-amine
PubChem CID54673693
Molecular FormulaC17H13N3O2S2
Molecular Weight355.44 g/mol
Exact Mass355.04
IUPAC NameN-(6-methylsulfonylquinolin-4-yl)-1,3-benzothiazol-5-amine
SMILESCS(=O)(=O)c1ccc2nccc(Nc3ccc4scnc4c3)c2c1
InChIInChI=1S/C17H13N3O2S2/c1-24(21,22)12-3-4-14-13(9-12)15(6-7-18-14)20-11-2-5-17-16(8-11)19-10-23-17/h2-10H,1H3,(H,18,20)
InChIKeyXEKDPXXEVXIHAC-UHFFFAOYSA-N
XLogP3.99
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(6-methylsulfonylquinolin-4-yl)-1,3-benzothiazol-5-amine?
The IUPAC name of N-(6-methylsulfonylquinolin-4-yl)-1,3-benzothiazol-5-amine (CID 54673693) is N-(6-methylsulfonylquinolin-4-yl)-1,3-benzothiazol-5-amine.
What is the SMILES notation for N-(6-methylsulfonylquinolin-4-yl)-1,3-benzothiazol-5-amine?
The canonical SMILES for N-(6-methylsulfonylquinolin-4-yl)-1,3-benzothiazol-5-amine is CS(=O)(=O)c1ccc2nccc(Nc3ccc4scnc4c3)c2c1.
What is the InChIKey of N-(6-methylsulfonylquinolin-4-yl)-1,3-benzothiazol-5-amine?
The InChIKey is XEKDPXXEVXIHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O2S2/c1-24(21,22)12-3-4-14-13(9-12)15(6-7-18-14)20-11-2-5-17-16(8-11)19-10-23-17/h2-10H,1H3,(H,18,20).
What are the key properties of N-(6-methylsulfonylquinolin-4-yl)-1,3-benzothiazol-5-amine?
N-(6-methylsulfonylquinolin-4-yl)-1,3-benzothiazol-5-amine has a molecular weight of 355.44 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methylsulfonylquinolin-4-yl)-1,3-benzothiazol-5-amine is sourced from PubChem (CID 54673693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).