2-(4H-1,4-benzothiazin-3-yl)-2-(1,3-benzothiazol-2-yl)acetonitrile

C17H11N3S2 — CID 71732702

IUPAC2-(4H-1,4-benzothiazin-3-yl)-2-(1,3-benzothiazol-2-yl)acetonitrile
SMILESN#CC(C1=CSc2ccccc2N1)c1nc2ccccc2s1
InChIInChI=1S/C17H11N3S2/c18-9-11(17-20-13-6-2-4-8-16(13)22-17)14-10-21-15-7-3-1-5-12(15)19-14/h1-8,10-11,19H
InChIKeyCAZSMLHLMLTHFO-UHFFFAOYSA-N
MW321.43 g/mol
LogP4.96
Rot. Bonds2

About 2-(4H-1,4-benzothiazin-3-yl)-2-(1,3-benzothiazol-2-yl)acetonitrile

2-(4H-1,4-benzothiazin-3-yl)-2-(1,3-benzothiazol-2-yl)acetonitrile (PubChem CID 71732702) has the molecular formula C17H11N3S2 and a molecular weight of 321.43 g/mol. Its IUPAC name is 2-(4H-1,4-benzothiazin-3-yl)-2-(1,3-benzothiazol-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(4H-1,4-benzothiazin-3-yl)-2-(1,3-benzothiazol-2-yl)acetonitrile
PubChem CID71732702
Molecular FormulaC17H11N3S2
Molecular Weight321.43 g/mol
Exact Mass321.04
IUPAC Name2-(4H-1,4-benzothiazin-3-yl)-2-(1,3-benzothiazol-2-yl)acetonitrile
SMILESN#CC(C1=CSc2ccccc2N1)c1nc2ccccc2s1
InChIInChI=1S/C17H11N3S2/c18-9-11(17-20-13-6-2-4-8-16(13)22-17)14-10-21-15-7-3-1-5-12(15)19-14/h1-8,10-11,19H
InChIKeyCAZSMLHLMLTHFO-UHFFFAOYSA-N
XLogP4.96
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(4H-1,4-benzothiazin-3-yl)-2-(1,3-benzothiazol-2-yl)acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-amino-1,3-thiazol-4-yl)-2-(1,3-benzothiazol-2-yl)acetonitrile
CID 71732793
2-(1,3-benzothiazol-2-yl)-3-bromopropanenitrile
CID 55162460
2-(1,3-benzothiazol-2-yl)-2-(3H-imidazo[1,2-a]benzimidazol-2-yl)acetonitrile
CID 71732792
(2S)-2-(1,3-benzothiazol-2-yl)-2-(5-chloro-1-methyl-6-oxopyridazin-4-yl)acetonitrile
CID 2333126
2-(1,3-benzothiazol-2-yl)-2-(5-chloro-1-methyl-6-oxopyridazin-4-yl)acetonitrile
CID 4289793
2-(1,3-benzothiazol-2-yl)-2-nitroacetonitrile
CID 21327485
2-(1,3-benzothiazol-2-yl)-2-[2-(pyridin-4-ylmethoxy)pyrimidin-4-yl]acetonitrile
CID 11485166
2-(1,3-benzothiazol-2-yl)-2-[2-(2-methoxyethylamino)pyrimidin-4-yl]acetonitrile
CID 10268201
2-(1,3-benzothiazol-2-yl)-2-[2-[[2-methyl-3-(methylamino)propyl]amino]pyrimidin-4-yl]acetonitrile
CID 11462309
2-(1,3-benzothiazol-2-yl)-2-(5-chloro-1-ethyl-6-oxopyridazin-4-yl)acetonitrile
CID 3632659
(2R)-2-(1,3-benzothiazol-2-yl)-2-(5-chloro-1-ethyl-6-oxopyridazin-4-yl)acetonitrile
CID 2384938
fluoromethane;bis(2-propan-2-yl-1,3-benzothiazole)
CID 167583467

Frequently Asked Questions

What is the IUPAC name of 2-(4H-1,4-benzothiazin-3-yl)-2-(1,3-benzothiazol-2-yl)acetonitrile?
The IUPAC name of 2-(4H-1,4-benzothiazin-3-yl)-2-(1,3-benzothiazol-2-yl)acetonitrile (CID 71732702) is 2-(4H-1,4-benzothiazin-3-yl)-2-(1,3-benzothiazol-2-yl)acetonitrile.
What is the SMILES notation for 2-(4H-1,4-benzothiazin-3-yl)-2-(1,3-benzothiazol-2-yl)acetonitrile?
The canonical SMILES for 2-(4H-1,4-benzothiazin-3-yl)-2-(1,3-benzothiazol-2-yl)acetonitrile is N#CC(C1=CSc2ccccc2N1)c1nc2ccccc2s1.
What is the InChIKey of 2-(4H-1,4-benzothiazin-3-yl)-2-(1,3-benzothiazol-2-yl)acetonitrile?
The InChIKey is CAZSMLHLMLTHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N3S2/c18-9-11(17-20-13-6-2-4-8-16(13)22-17)14-10-21-15-7-3-1-5-12(15)19-14/h1-8,10-11,19H.
What are the key properties of 2-(4H-1,4-benzothiazin-3-yl)-2-(1,3-benzothiazol-2-yl)acetonitrile?
2-(4H-1,4-benzothiazin-3-yl)-2-(1,3-benzothiazol-2-yl)acetonitrile has a molecular weight of 321.43 g/mol, XLogP of 4.96, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4H-1,4-benzothiazin-3-yl)-2-(1,3-benzothiazol-2-yl)acetonitrile is sourced from PubChem (CID 71732702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).