2-[(12S)-12H-[1,3]benzothiazolo[2,3-b]quinazolin-12-yl]acetonitrile

C32H22N6S2 — CID 139091872

IUPAC2-[(12S)-12H-[1,3]benzothiazolo[2,3-b]quinazolin-12-yl]acetonitrile
SMILESN#CC[C@H]1c2ccccc2N=C2Sc3ccccc3N21.N#CC[C@H]1c2ccccc2N=C2Sc3ccccc3N21
InChIInChI=1S/2C16H11N3S/c2*17-10-9-13-11-5-1-2-6-12(11)18-16-19(13)14-7-3-4-8-15(14)20-16/h2*1-8,13H,9H2/t2*13-/m00/s1
InChIKeyGWMQCIUASZFJDG-CHNGVTQJSA-N
MW554.70 g/mol
LogP8.51
Rot. Bonds2

About 2-[(12S)-12H-[1,3]benzothiazolo[2,3-b]quinazolin-12-yl]acetonitrile

2-[(12S)-12H-[1,3]benzothiazolo[2,3-b]quinazolin-12-yl]acetonitrile (PubChem CID 139091872) has the molecular formula C32H22N6S2 and a molecular weight of 554.70 g/mol. Its IUPAC name is 2-[(12S)-12H-[1,3]benzothiazolo[2,3-b]quinazolin-12-yl]acetonitrile.

Molecular Properties

Compound Name2-[(12S)-12H-[1,3]benzothiazolo[2,3-b]quinazolin-12-yl]acetonitrile
PubChem CID139091872
Molecular FormulaC32H22N6S2
Molecular Weight554.70 g/mol
Exact Mass554.13
IUPAC Name2-[(12S)-12H-[1,3]benzothiazolo[2,3-b]quinazolin-12-yl]acetonitrile
SMILESN#CC[C@H]1c2ccccc2N=C2Sc3ccccc3N21.N#CC[C@H]1c2ccccc2N=C2Sc3ccccc3N21
InChIInChI=1S/2C16H11N3S/c2*17-10-9-13-11-5-1-2-6-12(11)18-16-19(13)14-7-3-4-8-15(14)20-16/h2*1-8,13H,9H2/t2*13-/m00/s1
InChIKeyGWMQCIUASZFJDG-CHNGVTQJSA-N
XLogP8.51
TPSA78.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.70
LogP ≤ 58.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[(12S)-12H-[1,3]benzothiazolo[2,3-b]quinazolin-12-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

phenothiazine-10-carbonitrile
CID 15926111
10-piperidin-4-ylphenothiazine
CID 58293865
1-(cyanomethyl)-4,1,2-benzothiadiazine-3-carboxylic acid
CID 13086756
(1S,2S)-1,2-diphenyl-1,2-dihydroimidazo[2,1-b][1,3]benzothiazole
CID 162350962
10-(2-methylcyclopropyl)phenothiazine
CID 59112633
methyl 2-methyl-4-phenyl-4H-pyrimido[2,1-b][1,3]benzothiazole-3-carboxylate
CID 66572364
2-[2-(7-amino-6H-1,4-diazepin-5-yl)-3H-indol-3-yl]acetonitrile
CID 142273084
1-[4-(4-chlorophenyl)-2-methyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]propan-1-one
CID 122190928
10-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)phenothiazine-3-carbonitrile
CID 59814731
1-phenothiazin-10-ylpropan-2-amine;hydroiodide
CID 173450767
N'-[3-[3-(cyanomethyl)-3H-indol-2-yl]pyrazin-2-yl]methanimidamide
CID 163909169
10-[7,11-di(phenothiazin-10-yl)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaen-3-yl]phenothiazine
CID 67476601

Frequently Asked Questions

What is the IUPAC name of 2-[(12S)-12H-[1,3]benzothiazolo[2,3-b]quinazolin-12-yl]acetonitrile?
The IUPAC name of 2-[(12S)-12H-[1,3]benzothiazolo[2,3-b]quinazolin-12-yl]acetonitrile (CID 139091872) is 2-[(12S)-12H-[1,3]benzothiazolo[2,3-b]quinazolin-12-yl]acetonitrile.
What is the SMILES notation for 2-[(12S)-12H-[1,3]benzothiazolo[2,3-b]quinazolin-12-yl]acetonitrile?
The canonical SMILES for 2-[(12S)-12H-[1,3]benzothiazolo[2,3-b]quinazolin-12-yl]acetonitrile is N#CC[C@H]1c2ccccc2N=C2Sc3ccccc3N21.N#CC[C@H]1c2ccccc2N=C2Sc3ccccc3N21.
What is the InChIKey of 2-[(12S)-12H-[1,3]benzothiazolo[2,3-b]quinazolin-12-yl]acetonitrile?
The InChIKey is GWMQCIUASZFJDG-CHNGVTQJSA-N. The full InChI is InChI=1S/2C16H11N3S/c2*17-10-9-13-11-5-1-2-6-12(11)18-16-19(13)14-7-3-4-8-15(14)20-16/h2*1-8,13H,9H2/t2*13-/m00/s1.
What are the key properties of 2-[(12S)-12H-[1,3]benzothiazolo[2,3-b]quinazolin-12-yl]acetonitrile?
2-[(12S)-12H-[1,3]benzothiazolo[2,3-b]quinazolin-12-yl]acetonitrile has a molecular weight of 554.70 g/mol, XLogP of 8.51, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(12S)-12H-[1,3]benzothiazolo[2,3-b]quinazolin-12-yl]acetonitrile is sourced from PubChem (CID 139091872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).