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

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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).