(2S)-2-(1,3-benzothiazol-2-yl)-2-(5-chloro-1-methyl-6-oxopyridazin-4-yl)acetonitrile

C14H9ClN4OS — CID 2333126

IUPAC(2S)-2-(1,3-benzothiazol-2-yl)-2-(5-chloro-1-methyl-6-oxopyridazin-4-yl)acetonitrile
SMILESCn1ncc([C@@H](C#N)c2nc3ccccc3s2)c(Cl)c1=O
InChIInChI=1S/C14H9ClN4OS/c1-19-14(20)12(15)9(7-17-19)8(6-16)13-18-10-4-2-3-5-11(10)21-13/h2-5,7-8H,1H3/t8-/m1/s1
InChIKeyGJVRPKWEDVTUPV-MRVPVSSYSA-N
MW316.77 g/mol
LogP2.70
Rot. Bonds2

About (2S)-2-(1,3-benzothiazol-2-yl)-2-(5-chloro-1-methyl-6-oxopyridazin-4-yl)acetonitrile

(2S)-2-(1,3-benzothiazol-2-yl)-2-(5-chloro-1-methyl-6-oxopyridazin-4-yl)acetonitrile (PubChem CID 2333126) has the molecular formula C14H9ClN4OS and a molecular weight of 316.77 g/mol. Its IUPAC name is (2S)-2-(1,3-benzothiazol-2-yl)-2-(5-chloro-1-methyl-6-oxopyridazin-4-yl)acetonitrile.

Molecular Properties

Compound Name(2S)-2-(1,3-benzothiazol-2-yl)-2-(5-chloro-1-methyl-6-oxopyridazin-4-yl)acetonitrile
PubChem CID2333126
Molecular FormulaC14H9ClN4OS
Molecular Weight316.77 g/mol
Exact Mass316.02
IUPAC Name(2S)-2-(1,3-benzothiazol-2-yl)-2-(5-chloro-1-methyl-6-oxopyridazin-4-yl)acetonitrile
SMILESCn1ncc([C@@H](C#N)c2nc3ccccc3s2)c(Cl)c1=O
InChIInChI=1S/C14H9ClN4OS/c1-19-14(20)12(15)9(7-17-19)8(6-16)13-18-10-4-2-3-5-11(10)21-13/h2-5,7-8H,1H3/t8-/m1/s1
InChIKeyGJVRPKWEDVTUPV-MRVPVSSYSA-N
XLogP2.70
TPSA71.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.77
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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-(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
ethyl 2-[4-[(S)-1,3-benzothiazol-2-yl(cyano)methyl]-5-bromo-6-oxopyridazin-1-yl]acetate
CID 2330569
2-(5-chloro-2-methyl-3-oxopyridazin-4-yl)-2-(1-methylbenzimidazol-2-yl)acetonitrile
CID 4055638
(2R)-2-(1,3-benzothiazol-2-yl)-2-cyano-N-prop-2-ynylacetamide
CID 100683219
2-[[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]methyl]-4,5-dichloropyridazin-3-one
CID 46628729
2-(1,3-benzothiazol-2-yl)-2-nitroacetonitrile
CID 21327485
2-(1,3-benzothiazol-2-yl)-3-bromopropanenitrile
CID 55162460
5-[6-(1,3-benzothiazol-2-yl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-4-chloro-2-methylpyridazin-3-one
CID 172905570
2-(2-amino-1,3-thiazol-4-yl)-2-(1,3-benzothiazol-2-yl)acetonitrile
CID 71732793
(2R)-2-(1,3-benzothiazol-2-yl)-4-ethylsulfonyl-3-oxobutanenitrile
CID 94199272

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-benzothiazol-2-yl)-2-(5-chloro-1-methyl-6-oxopyridazin-4-yl)acetonitrile?
The IUPAC name of (2S)-2-(1,3-benzothiazol-2-yl)-2-(5-chloro-1-methyl-6-oxopyridazin-4-yl)acetonitrile (CID 2333126) is (2S)-2-(1,3-benzothiazol-2-yl)-2-(5-chloro-1-methyl-6-oxopyridazin-4-yl)acetonitrile.
What is the SMILES notation for (2S)-2-(1,3-benzothiazol-2-yl)-2-(5-chloro-1-methyl-6-oxopyridazin-4-yl)acetonitrile?
The canonical SMILES for (2S)-2-(1,3-benzothiazol-2-yl)-2-(5-chloro-1-methyl-6-oxopyridazin-4-yl)acetonitrile is Cn1ncc([C@@H](C#N)c2nc3ccccc3s2)c(Cl)c1=O.
What is the InChIKey of (2S)-2-(1,3-benzothiazol-2-yl)-2-(5-chloro-1-methyl-6-oxopyridazin-4-yl)acetonitrile?
The InChIKey is GJVRPKWEDVTUPV-MRVPVSSYSA-N. The full InChI is InChI=1S/C14H9ClN4OS/c1-19-14(20)12(15)9(7-17-19)8(6-16)13-18-10-4-2-3-5-11(10)21-13/h2-5,7-8H,1H3/t8-/m1/s1.
What are the key properties of (2S)-2-(1,3-benzothiazol-2-yl)-2-(5-chloro-1-methyl-6-oxopyridazin-4-yl)acetonitrile?
(2S)-2-(1,3-benzothiazol-2-yl)-2-(5-chloro-1-methyl-6-oxopyridazin-4-yl)acetonitrile has a molecular weight of 316.77 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-benzothiazol-2-yl)-2-(5-chloro-1-methyl-6-oxopyridazin-4-yl)acetonitrile is sourced from PubChem (CID 2333126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).