N-(1,3-benzothiazol-6-ylmethyl)-4-ethylsulfonyl-2-(1-methylimidazol-4-yl)aniline

C20H20N4O2S2 — CID 158442556

IUPACN-(1,3-benzothiazol-6-ylmethyl)-4-ethylsulfonyl-2-(1-methylimidazol-4-yl)aniline
SMILESCCS(=O)(=O)c1ccc(NCc2ccc3ncsc3c2)c(-c2cn(C)cn2)c1
InChIInChI=1S/C20H20N4O2S2/c1-3-28(25,26)15-5-7-17(16(9-15)19-11-24(2)12-22-19)21-10-14-4-6-18-20(8-14)27-13-23-18/h4-9,11-13,21H,3,10H2,1-2H3
InChIKeyUYJAVZJGRYGBSU-UHFFFAOYSA-N
MW412.54 g/mol
LogP4.10
Rot. Bonds6

About N-(1,3-benzothiazol-6-ylmethyl)-4-ethylsulfonyl-2-(1-methylimidazol-4-yl)aniline

N-(1,3-benzothiazol-6-ylmethyl)-4-ethylsulfonyl-2-(1-methylimidazol-4-yl)aniline (PubChem CID 158442556) has the molecular formula C20H20N4O2S2 and a molecular weight of 412.54 g/mol. Its IUPAC name is N-(1,3-benzothiazol-6-ylmethyl)-4-ethylsulfonyl-2-(1-methylimidazol-4-yl)aniline.

Molecular Properties

Compound NameN-(1,3-benzothiazol-6-ylmethyl)-4-ethylsulfonyl-2-(1-methylimidazol-4-yl)aniline
PubChem CID158442556
Molecular FormulaC20H20N4O2S2
Molecular Weight412.54 g/mol
Exact Mass412.10
IUPAC NameN-(1,3-benzothiazol-6-ylmethyl)-4-ethylsulfonyl-2-(1-methylimidazol-4-yl)aniline
SMILESCCS(=O)(=O)c1ccc(NCc2ccc3ncsc3c2)c(-c2cn(C)cn2)c1
InChIInChI=1S/C20H20N4O2S2/c1-3-28(25,26)15-5-7-17(16(9-15)19-11-24(2)12-22-19)21-10-14-4-6-18-20(8-14)27-13-23-18/h4-9,11-13,21H,3,10H2,1-2H3
InChIKeyUYJAVZJGRYGBSU-UHFFFAOYSA-N
XLogP4.10
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-6-ylmethyl)-4-ethylsulfonyl-2-(1-methylimidazol-4-yl)aniline?
The IUPAC name of N-(1,3-benzothiazol-6-ylmethyl)-4-ethylsulfonyl-2-(1-methylimidazol-4-yl)aniline (CID 158442556) is N-(1,3-benzothiazol-6-ylmethyl)-4-ethylsulfonyl-2-(1-methylimidazol-4-yl)aniline.
What is the SMILES notation for N-(1,3-benzothiazol-6-ylmethyl)-4-ethylsulfonyl-2-(1-methylimidazol-4-yl)aniline?
The canonical SMILES for N-(1,3-benzothiazol-6-ylmethyl)-4-ethylsulfonyl-2-(1-methylimidazol-4-yl)aniline is CCS(=O)(=O)c1ccc(NCc2ccc3ncsc3c2)c(-c2cn(C)cn2)c1.
What is the InChIKey of N-(1,3-benzothiazol-6-ylmethyl)-4-ethylsulfonyl-2-(1-methylimidazol-4-yl)aniline?
The InChIKey is UYJAVZJGRYGBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2S2/c1-3-28(25,26)15-5-7-17(16(9-15)19-11-24(2)12-22-19)21-10-14-4-6-18-20(8-14)27-13-23-18/h4-9,11-13,21H,3,10H2,1-2H3.
What are the key properties of N-(1,3-benzothiazol-6-ylmethyl)-4-ethylsulfonyl-2-(1-methylimidazol-4-yl)aniline?
N-(1,3-benzothiazol-6-ylmethyl)-4-ethylsulfonyl-2-(1-methylimidazol-4-yl)aniline has a molecular weight of 412.54 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-6-ylmethyl)-4-ethylsulfonyl-2-(1-methylimidazol-4-yl)aniline is sourced from PubChem (CID 158442556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).