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

C16H9ClF3N5O3S — CID 2368748

IUPAC(2R)-2-(5-chloro-1-ethyl-3-nitro-6-oxopyridazin-4-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetonitrile
SMILESCCn1nc([N+](=O)[O-])c([C@H](C#N)c2nc3cc(C(F)(F)F)ccc3s2)c(Cl)c1=O
InChIInChI=1S/C16H9ClF3N5O3S/c1-2-24-15(26)12(17)11(13(23-24)25(27)28)8(6-21)14-22-9-5-7(16(18,19)20)3-4-10(9)29-14/h3-5,8H,2H2,1H3/t8-/m0/s1
InChIKeySCGVTAZSAALBIZ-QMMMGPOBSA-N
MW443.79 g/mol
LogP4.11
Rot. Bonds4

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

(2R)-2-(5-chloro-1-ethyl-3-nitro-6-oxopyridazin-4-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetonitrile (PubChem CID 2368748) has the molecular formula C16H9ClF3N5O3S and a molecular weight of 443.79 g/mol. Its IUPAC name is (2R)-2-(5-chloro-1-ethyl-3-nitro-6-oxopyridazin-4-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetonitrile.

Molecular Properties

Compound Name(2R)-2-(5-chloro-1-ethyl-3-nitro-6-oxopyridazin-4-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetonitrile
PubChem CID2368748
Molecular FormulaC16H9ClF3N5O3S
Molecular Weight443.79 g/mol
Exact Mass443.01
IUPAC Name(2R)-2-(5-chloro-1-ethyl-3-nitro-6-oxopyridazin-4-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetonitrile
SMILESCCn1nc([N+](=O)[O-])c([C@H](C#N)c2nc3cc(C(F)(F)F)ccc3s2)c(Cl)c1=O
InChIInChI=1S/C16H9ClF3N5O3S/c1-2-24-15(26)12(17)11(13(23-24)25(27)28)8(6-21)14-22-9-5-7(16(18,19)20)3-4-10(9)29-14/h3-5,8H,2H2,1H3/t8-/m0/s1
InChIKeySCGVTAZSAALBIZ-QMMMGPOBSA-N
XLogP4.11
TPSA114.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.79
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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
2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]butan-1-amine
CID 65220738
4-[(2R)-2-cyano-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetyl]benzamide
CID 94397001
2-(2-chloro-5-nitrophenyl)-5-(trifluoromethyl)-1,3-benzothiazole
CID 70039992
(2R)-3-naphthalen-1-yl-3-oxo-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanenitrile
CID 97017845
(2R)-2-(1-benzylbenzimidazol-2-yl)-2-(5-chloro-1-methyl-3-nitro-6-oxopyridazin-4-yl)acetonitrile
CID 40933150
(2R)-3-oxo-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-3-[(1S,2R)-2-(trifluoromethyl)cyclohexyl]propanenitrile
CID 100898548
(E)-3-(2-chloro-5-nitrophenyl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile
CID 24633047
2-[4-(1-adamantyl)-1,3-thiazol-2-yl]-2-(5-chloro-1-methyl-3-nitro-6-oxopyridazin-4-yl)acetonitrile
CID 4298657
(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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(5-chloro-1-ethyl-3-nitro-6-oxopyridazin-4-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetonitrile?
The IUPAC name of (2R)-2-(5-chloro-1-ethyl-3-nitro-6-oxopyridazin-4-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetonitrile (CID 2368748) is (2R)-2-(5-chloro-1-ethyl-3-nitro-6-oxopyridazin-4-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetonitrile.
What is the SMILES notation for (2R)-2-(5-chloro-1-ethyl-3-nitro-6-oxopyridazin-4-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetonitrile?
The canonical SMILES for (2R)-2-(5-chloro-1-ethyl-3-nitro-6-oxopyridazin-4-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetonitrile is CCn1nc([N+](=O)[O-])c([C@H](C#N)c2nc3cc(C(F)(F)F)ccc3s2)c(Cl)c1=O.
What is the InChIKey of (2R)-2-(5-chloro-1-ethyl-3-nitro-6-oxopyridazin-4-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetonitrile?
The InChIKey is SCGVTAZSAALBIZ-QMMMGPOBSA-N. The full InChI is InChI=1S/C16H9ClF3N5O3S/c1-2-24-15(26)12(17)11(13(23-24)25(27)28)8(6-21)14-22-9-5-7(16(18,19)20)3-4-10(9)29-14/h3-5,8H,2H2,1H3/t8-/m0/s1.
What are the key properties of (2R)-2-(5-chloro-1-ethyl-3-nitro-6-oxopyridazin-4-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetonitrile?
(2R)-2-(5-chloro-1-ethyl-3-nitro-6-oxopyridazin-4-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetonitrile has a molecular weight of 443.79 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(5-chloro-1-ethyl-3-nitro-6-oxopyridazin-4-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetonitrile is sourced from PubChem (CID 2368748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).