(2R)-2-(1,3-benzothiazol-2-yl)-2-(5-chloro-1-ethyl-6-oxopyridazin-4-yl)acetonitrile

C15H11ClN4OS — CID 2384938

IUPAC(2R)-2-(1,3-benzothiazol-2-yl)-2-(5-chloro-1-ethyl-6-oxopyridazin-4-yl)acetonitrile
SMILESCCn1ncc([C@H](C#N)c2nc3ccccc3s2)c(Cl)c1=O
InChIInChI=1S/C15H11ClN4OS/c1-2-20-15(21)13(16)10(8-18-20)9(7-17)14-19-11-5-3-4-6-12(11)22-14/h3-6,8-9H,2H2,1H3/t9-/m0/s1
InChIKeyPSTOJSJIPDIVRN-VIFPVBQESA-N
MW330.80 g/mol
LogP3.18
Rot. Bonds3

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

(2R)-2-(1,3-benzothiazol-2-yl)-2-(5-chloro-1-ethyl-6-oxopyridazin-4-yl)acetonitrile (PubChem CID 2384938) has the molecular formula C15H11ClN4OS and a molecular weight of 330.80 g/mol. Its IUPAC name is (2R)-2-(1,3-benzothiazol-2-yl)-2-(5-chloro-1-ethyl-6-oxopyridazin-4-yl)acetonitrile.

Molecular Properties

Compound Name(2R)-2-(1,3-benzothiazol-2-yl)-2-(5-chloro-1-ethyl-6-oxopyridazin-4-yl)acetonitrile
PubChem CID2384938
Molecular FormulaC15H11ClN4OS
Molecular Weight330.80 g/mol
Exact Mass330.03
IUPAC Name(2R)-2-(1,3-benzothiazol-2-yl)-2-(5-chloro-1-ethyl-6-oxopyridazin-4-yl)acetonitrile
SMILESCCn1ncc([C@H](C#N)c2nc3ccccc3s2)c(Cl)c1=O
InChIInChI=1S/C15H11ClN4OS/c1-2-20-15(21)13(16)10(8-18-20)9(7-17)14-19-11-5-3-4-6-12(11)22-14/h3-6,8-9H,2H2,1H3/t9-/m0/s1
InChIKeyPSTOJSJIPDIVRN-VIFPVBQESA-N
XLogP3.18
TPSA71.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.80
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2R)-2-(1,3-benzothiazol-2-yl)-2-(5-chloro-1-ethyl-6-oxopyridazin-4-yl)acetonitrile with MolForge

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Related Compounds

2-(1,3-benzothiazol-2-yl)-2-(5-chloro-1-ethyl-6-oxopyridazin-4-yl)acetonitrile
CID 3632659
(2S)-2-(1,3-benzothiazol-2-yl)-2-(5-chloro-1-methyl-6-oxopyridazin-4-yl)acetonitrile
CID 2333126
2-(1,3-benzothiazol-2-yl)-2-(5-chloro-1-methyl-6-oxopyridazin-4-yl)acetonitrile
CID 4289793
ethyl 2-[4-[(S)-1,3-benzothiazol-2-yl(cyano)methyl]-5-bromo-6-oxopyridazin-1-yl]acetate
CID 2330569
2-[[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]methyl]-4,5-dichloropyridazin-3-one
CID 46628729
2-[5-chloro-1-(naphthalen-1-ylmethyl)-6-oxopyridazin-4-yl]-2-phenylacetonitrile
CID 53239845
(2R)-2-(5-chloro-1-ethyl-3-nitro-6-oxopyridazin-4-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetonitrile
CID 2368748
(2S)-2-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)-2-phenylacetonitrile
CID 2384934
(2R)-2-(1,3-benzothiazol-2-yl)-4-ethylsulfonyl-3-oxobutanenitrile
CID 94199272
(2R)-2-(1,3-benzothiazol-2-yl)-2-cyano-N-prop-2-ynylacetamide
CID 100683219
2-(1,3-benzothiazol-2-yl)-2-nitroacetonitrile
CID 21327485
2-(1,3-benzothiazol-2-yl)-3-bromopropanenitrile
CID 55162460

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1,3-benzothiazol-2-yl)-2-(5-chloro-1-ethyl-6-oxopyridazin-4-yl)acetonitrile?
The IUPAC name of (2R)-2-(1,3-benzothiazol-2-yl)-2-(5-chloro-1-ethyl-6-oxopyridazin-4-yl)acetonitrile (CID 2384938) is (2R)-2-(1,3-benzothiazol-2-yl)-2-(5-chloro-1-ethyl-6-oxopyridazin-4-yl)acetonitrile.
What is the SMILES notation for (2R)-2-(1,3-benzothiazol-2-yl)-2-(5-chloro-1-ethyl-6-oxopyridazin-4-yl)acetonitrile?
The canonical SMILES for (2R)-2-(1,3-benzothiazol-2-yl)-2-(5-chloro-1-ethyl-6-oxopyridazin-4-yl)acetonitrile is CCn1ncc([C@H](C#N)c2nc3ccccc3s2)c(Cl)c1=O.
What is the InChIKey of (2R)-2-(1,3-benzothiazol-2-yl)-2-(5-chloro-1-ethyl-6-oxopyridazin-4-yl)acetonitrile?
The InChIKey is PSTOJSJIPDIVRN-VIFPVBQESA-N. The full InChI is InChI=1S/C15H11ClN4OS/c1-2-20-15(21)13(16)10(8-18-20)9(7-17)14-19-11-5-3-4-6-12(11)22-14/h3-6,8-9H,2H2,1H3/t9-/m0/s1.
What are the key properties of (2R)-2-(1,3-benzothiazol-2-yl)-2-(5-chloro-1-ethyl-6-oxopyridazin-4-yl)acetonitrile?
(2R)-2-(1,3-benzothiazol-2-yl)-2-(5-chloro-1-ethyl-6-oxopyridazin-4-yl)acetonitrile has a molecular weight of 330.80 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1,3-benzothiazol-2-yl)-2-(5-chloro-1-ethyl-6-oxopyridazin-4-yl)acetonitrile is sourced from PubChem (CID 2384938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).