(2S)-2-(1,3-benzothiazol-2-yl)-3-(4-chloro-3-nitrophenyl)-3-oxopropanenitrile

C16H8ClN3O3S — CID 7116316

IUPAC(2S)-2-(1,3-benzothiazol-2-yl)-3-(4-chloro-3-nitrophenyl)-3-oxopropanenitrile
SMILESN#C[C@@H](C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1nc2ccccc2s1
InChIInChI=1S/C16H8ClN3O3S/c17-11-6-5-9(7-13(11)20(22)23)15(21)10(8-18)16-19-12-3-1-2-4-14(12)24-16/h1-7,10H/t10-/m0/s1
InChIKeyDDUCSHIRRPTANR-JTQLQIEISA-N
MW357.78 g/mol
LogP4.35
Rot. Bonds4

About (2S)-2-(1,3-benzothiazol-2-yl)-3-(4-chloro-3-nitrophenyl)-3-oxopropanenitrile

(2S)-2-(1,3-benzothiazol-2-yl)-3-(4-chloro-3-nitrophenyl)-3-oxopropanenitrile (PubChem CID 7116316) has the molecular formula C16H8ClN3O3S and a molecular weight of 357.78 g/mol. Its IUPAC name is (2S)-2-(1,3-benzothiazol-2-yl)-3-(4-chloro-3-nitrophenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name(2S)-2-(1,3-benzothiazol-2-yl)-3-(4-chloro-3-nitrophenyl)-3-oxopropanenitrile
PubChem CID7116316
Molecular FormulaC16H8ClN3O3S
Molecular Weight357.78 g/mol
Exact Mass357.00
IUPAC Name(2S)-2-(1,3-benzothiazol-2-yl)-3-(4-chloro-3-nitrophenyl)-3-oxopropanenitrile
SMILESN#C[C@@H](C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1nc2ccccc2s1
InChIInChI=1S/C16H8ClN3O3S/c17-11-6-5-9(7-13(11)20(22)23)15(21)10(8-18)16-19-12-3-1-2-4-14(12)24-16/h1-7,10H/t10-/m0/s1
InChIKeyDDUCSHIRRPTANR-JTQLQIEISA-N
XLogP4.35
TPSA96.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.78
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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)-3-(3,4-dimethylphenyl)-3-oxopropanenitrile
CID 40596091
2-(1,3-benzothiazol-2-yl)-3-(4-chloro-1,3-thiazol-5-yl)-3-oxopropanenitrile
CID 47079389
methyl 4-[2-(1,3-benzothiazol-2-yl)-2-cyanoacetyl]benzoate
CID 75740175
(2R)-2-(1,3-benzothiazol-2-yl)-3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-3-oxopropanenitrile
CID 51962109
N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-4-chloro-3-nitrobenzamide
CID 22781658
(2S)-2-(1,3-benzothiazol-2-yl)-3-[4-(1,3-oxazol-5-yl)phenyl]-3-oxopropanenitrile
CID 97017969
(2R)-2-(1,3-benzothiazol-2-yl)-4-(2,5-dichlorophenyl)sulfanyl-3-oxobutanenitrile
CID 2095549
(2R)-2-(1,3-benzothiazol-2-yl)-3-[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]-3-oxopropanenitrile
CID 51941997
2-(1,3-benzothiazol-2-yl)-2-nitroacetonitrile
CID 21327485
(2R)-2-(1,3-benzothiazol-2-yl)-3-(5-chloro-2-methylsulfonylpyrimidin-4-yl)-3-oxopropanenitrile
CID 2335297
N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-4-chloro-3-nitrobenzamide
CID 3668346
3-naphthalen-2-yl-3-oxo-2-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanenitrile
CID 5099395

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-benzothiazol-2-yl)-3-(4-chloro-3-nitrophenyl)-3-oxopropanenitrile?
The IUPAC name of (2S)-2-(1,3-benzothiazol-2-yl)-3-(4-chloro-3-nitrophenyl)-3-oxopropanenitrile (CID 7116316) is (2S)-2-(1,3-benzothiazol-2-yl)-3-(4-chloro-3-nitrophenyl)-3-oxopropanenitrile.
What is the SMILES notation for (2S)-2-(1,3-benzothiazol-2-yl)-3-(4-chloro-3-nitrophenyl)-3-oxopropanenitrile?
The canonical SMILES for (2S)-2-(1,3-benzothiazol-2-yl)-3-(4-chloro-3-nitrophenyl)-3-oxopropanenitrile is N#C[C@@H](C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1nc2ccccc2s1.
What is the InChIKey of (2S)-2-(1,3-benzothiazol-2-yl)-3-(4-chloro-3-nitrophenyl)-3-oxopropanenitrile?
The InChIKey is DDUCSHIRRPTANR-JTQLQIEISA-N. The full InChI is InChI=1S/C16H8ClN3O3S/c17-11-6-5-9(7-13(11)20(22)23)15(21)10(8-18)16-19-12-3-1-2-4-14(12)24-16/h1-7,10H/t10-/m0/s1.
What are the key properties of (2S)-2-(1,3-benzothiazol-2-yl)-3-(4-chloro-3-nitrophenyl)-3-oxopropanenitrile?
(2S)-2-(1,3-benzothiazol-2-yl)-3-(4-chloro-3-nitrophenyl)-3-oxopropanenitrile has a molecular weight of 357.78 g/mol, XLogP of 4.35, 4 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)-3-(4-chloro-3-nitrophenyl)-3-oxopropanenitrile is sourced from PubChem (CID 7116316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).