4-(4-oxo-1,3-benzothiazin-2-yl)benzonitrile

C15H8N2OS — CID 58610096

IUPAC4-(4-oxo-1,3-benzothiazin-2-yl)benzonitrile
SMILESN#Cc1ccc(-c2nc(=O)c3ccccc3s2)cc1
InChIInChI=1S/C15H8N2OS/c16-9-10-5-7-11(8-6-10)15-17-14(18)12-3-1-2-4-13(12)19-15/h1-8H
InChIKeyRXPFLIPPNLWIEX-UHFFFAOYSA-N
MW264.31 g/mol
LogP3.20
Rot. Bonds1

About 4-(4-oxo-1,3-benzothiazin-2-yl)benzonitrile

4-(4-oxo-1,3-benzothiazin-2-yl)benzonitrile (PubChem CID 58610096) has the molecular formula C15H8N2OS and a molecular weight of 264.31 g/mol. Its IUPAC name is 4-(4-oxo-1,3-benzothiazin-2-yl)benzonitrile.

Molecular Properties

Compound Name4-(4-oxo-1,3-benzothiazin-2-yl)benzonitrile
PubChem CID58610096
Molecular FormulaC15H8N2OS
Molecular Weight264.31 g/mol
Exact Mass264.04
IUPAC Name4-(4-oxo-1,3-benzothiazin-2-yl)benzonitrile
SMILESN#Cc1ccc(-c2nc(=O)c3ccccc3s2)cc1
InChIInChI=1S/C15H8N2OS/c16-9-10-5-7-11(8-6-10)15-17-14(18)12-3-1-2-4-13(12)19-15/h1-8H
InChIKeyRXPFLIPPNLWIEX-UHFFFAOYSA-N
XLogP3.20
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazin-4-one
CID 58610099
2-anthracen-2-yl-1,3-benzothiazin-4-one
CID 71426550
4-[2-[4-(1,3-benzothiazol-2-yl)phenyl]-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]benzonitrile
CID 101255029
2-quinolin-3-yl-1,3-benzothiazin-4-one
CID 59750384
2-[6-(benzylamino)-3-pyridinyl]-1,3-benzothiazin-4-one
CID 59750226
4-[[4-(1,3-benzothiazol-2-yl)phenoxy]methyl]benzonitrile
CID 126196057
4-([1]benzothiolo[2,3-c]quinolin-6-yl)benzonitrile
CID 167354939
4-[4-[4-[3,5-bis(1,3-benzothiazol-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 163930722
6-[3-(1,3-benzothiazol-2-yl)-5-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]naphthalene-2-carbonitrile
CID 167017396
4-[5-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]furo[2,3-d][1,3]thiazol-2-yl]benzonitrile
CID 170175243
2-(4-chlorophenyl)-1,3-benzothiazine-4-thione
CID 14743827
2-[6-(aminomethyl)-2-pyridinyl]-1,3-benzothiazin-4-one
CID 59750321

Frequently Asked Questions

What is the IUPAC name of 4-(4-oxo-1,3-benzothiazin-2-yl)benzonitrile?
The IUPAC name of 4-(4-oxo-1,3-benzothiazin-2-yl)benzonitrile (CID 58610096) is 4-(4-oxo-1,3-benzothiazin-2-yl)benzonitrile.
What is the SMILES notation for 4-(4-oxo-1,3-benzothiazin-2-yl)benzonitrile?
The canonical SMILES for 4-(4-oxo-1,3-benzothiazin-2-yl)benzonitrile is N#Cc1ccc(-c2nc(=O)c3ccccc3s2)cc1.
What is the InChIKey of 4-(4-oxo-1,3-benzothiazin-2-yl)benzonitrile?
The InChIKey is RXPFLIPPNLWIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8N2OS/c16-9-10-5-7-11(8-6-10)15-17-14(18)12-3-1-2-4-13(12)19-15/h1-8H.
What are the key properties of 4-(4-oxo-1,3-benzothiazin-2-yl)benzonitrile?
4-(4-oxo-1,3-benzothiazin-2-yl)benzonitrile has a molecular weight of 264.31 g/mol, XLogP of 3.20, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-oxo-1,3-benzothiazin-2-yl)benzonitrile is sourced from PubChem (CID 58610096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).