2-[3-(2-methylpropyl)-2-oxo-1,3-benzothiazol-6-yl]benzonitrile

C18H16N2OS — CID 54577348

IUPAC2-[3-(2-methylpropyl)-2-oxo-1,3-benzothiazol-6-yl]benzonitrile
SMILESCC(C)Cn1c(=O)sc2cc(-c3ccccc3C#N)ccc21
InChIInChI=1S/C18H16N2OS/c1-12(2)11-20-16-8-7-13(9-17(16)22-18(20)21)15-6-4-3-5-14(15)10-19/h3-9,12H,11H2,1-2H3
InChIKeyGMCZMPUYNSCVOI-UHFFFAOYSA-N
MW308.41 g/mol
LogP4.26
Rot. Bonds3

About 2-[3-(2-methylpropyl)-2-oxo-1,3-benzothiazol-6-yl]benzonitrile

2-[3-(2-methylpropyl)-2-oxo-1,3-benzothiazol-6-yl]benzonitrile (PubChem CID 54577348) has the molecular formula C18H16N2OS and a molecular weight of 308.41 g/mol. Its IUPAC name is 2-[3-(2-methylpropyl)-2-oxo-1,3-benzothiazol-6-yl]benzonitrile.

Molecular Properties

Compound Name2-[3-(2-methylpropyl)-2-oxo-1,3-benzothiazol-6-yl]benzonitrile
PubChem CID54577348
Molecular FormulaC18H16N2OS
Molecular Weight308.41 g/mol
Exact Mass308.10
IUPAC Name2-[3-(2-methylpropyl)-2-oxo-1,3-benzothiazol-6-yl]benzonitrile
SMILESCC(C)Cn1c(=O)sc2cc(-c3ccccc3C#N)ccc21
InChIInChI=1S/C18H16N2OS/c1-12(2)11-20-16-8-7-13(9-17(16)22-18(20)21)15-6-4-3-5-14(15)10-19/h3-9,12H,11H2,1-2H3
InChIKeyGMCZMPUYNSCVOI-UHFFFAOYSA-N
XLogP4.26
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-oxo-3-pentan-2-yl-1,3-benzothiazol-6-yl)benzonitrile
CID 54577787
2-[3-[(2,2-difluorocyclopropyl)methyl]-2-oxo-1,3-benzothiazol-6-yl]benzonitrile
CID 54579351
2-[5-amino-2-methyl-1-(2-methylpropyl)imidazol-4-yl]benzonitrile
CID 107936596
2-[9-[5-[3,6-bis(2-cyanophenyl)carbazol-9-yl]-4-(2-cyanophenyl)-2-pyridinyl]-6-(2-cyanophenyl)carbazol-3-yl]benzonitrile
CID 142452327
2-[3-(2-cyanophenyl)-5-[3,5-di(dibenzothiophen-3-yl)phenyl]phenyl]benzonitrile
CID 146355434
2-[1-[(2,2-difluoro-1-methylcyclopropyl)methyl]-3-methyl-2-oxobenzimidazol-5-yl]benzonitrile
CID 66749883
2-[1-(cyclopropylmethyl)-2-oxo-[1,3]thiazolo[5,4-b]pyridin-5-yl]benzonitrile
CID 54579348
2-[4-[(1S)-1-bromoethyl]phenyl]benzonitrile
CID 124563961
2-carbazol-9-yl-3-[16-(2-cyanophenyl)-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-6-yl]benzonitrile
CID 126582442
2-[4-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]benzonitrile
CID 24622859
2-(2,20-dioxo-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9,11,13(21),14,16,18-nonaen-6-yl)benzonitrile
CID 118390431
2-[4-[2,6-di(dibenzothiophen-2-yl)phenyl]phenyl]benzonitrile
CID 146354860

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methylpropyl)-2-oxo-1,3-benzothiazol-6-yl]benzonitrile?
The IUPAC name of 2-[3-(2-methylpropyl)-2-oxo-1,3-benzothiazol-6-yl]benzonitrile (CID 54577348) is 2-[3-(2-methylpropyl)-2-oxo-1,3-benzothiazol-6-yl]benzonitrile.
What is the SMILES notation for 2-[3-(2-methylpropyl)-2-oxo-1,3-benzothiazol-6-yl]benzonitrile?
The canonical SMILES for 2-[3-(2-methylpropyl)-2-oxo-1,3-benzothiazol-6-yl]benzonitrile is CC(C)Cn1c(=O)sc2cc(-c3ccccc3C#N)ccc21.
What is the InChIKey of 2-[3-(2-methylpropyl)-2-oxo-1,3-benzothiazol-6-yl]benzonitrile?
The InChIKey is GMCZMPUYNSCVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2OS/c1-12(2)11-20-16-8-7-13(9-17(16)22-18(20)21)15-6-4-3-5-14(15)10-19/h3-9,12H,11H2,1-2H3.
What are the key properties of 2-[3-(2-methylpropyl)-2-oxo-1,3-benzothiazol-6-yl]benzonitrile?
2-[3-(2-methylpropyl)-2-oxo-1,3-benzothiazol-6-yl]benzonitrile has a molecular weight of 308.41 g/mol, XLogP of 4.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methylpropyl)-2-oxo-1,3-benzothiazol-6-yl]benzonitrile is sourced from PubChem (CID 54577348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).