2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-oxo-4-phenoxybutanenitrile

C19H13N3O4S — CID 23822844

IUPAC2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-oxo-4-phenoxybutanenitrile
SMILESN#CC(C(=O)COc1ccccc1)c1nc(-c2cccc([N+](=O)[O-])c2)cs1
InChIInChI=1S/C19H13N3O4S/c20-10-16(18(23)11-26-15-7-2-1-3-8-15)19-21-17(12-27-19)13-5-4-6-14(9-13)22(24)25/h1-9,12,16H,11H2
InChIKeyCCDDRKHBBKEGDJ-UHFFFAOYSA-N
MW379.40 g/mol
LogP3.97
Rot. Bonds7

About 2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-oxo-4-phenoxybutanenitrile

2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-oxo-4-phenoxybutanenitrile (PubChem CID 23822844) has the molecular formula C19H13N3O4S and a molecular weight of 379.40 g/mol. Its IUPAC name is 2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-oxo-4-phenoxybutanenitrile.

Molecular Properties

Compound Name2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-oxo-4-phenoxybutanenitrile
PubChem CID23822844
Molecular FormulaC19H13N3O4S
Molecular Weight379.40 g/mol
Exact Mass379.06
IUPAC Name2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-oxo-4-phenoxybutanenitrile
SMILESN#CC(C(=O)COc1ccccc1)c1nc(-c2cccc([N+](=O)[O-])c2)cs1
InChIInChI=1S/C19H13N3O4S/c20-10-16(18(23)11-26-15-7-2-1-3-8-15)19-21-17(12-27-19)13-5-4-6-14(9-13)22(24)25/h1-9,12,16H,11H2
InChIKeyCCDDRKHBBKEGDJ-UHFFFAOYSA-N
XLogP3.97
TPSA106.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.40
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

4-(4-iodophenoxy)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-oxobutanenitrile
CID 23939774
4-(4-ethylphenoxy)-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile
CID 23965686
3-(4-iodophenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile
CID 23770802
4-(3-nitrophenyl)-2-(phenoxymethyl)-1,3-thiazole
CID 9174104
4-(3,5-dimethylphenoxy)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-oxobutanenitrile
CID 23991288
4-(3-nitrophenyl)-2-phenyl-1,3-thiazole
CID 847322
2,4-bis(3-nitrophenyl)-1,3-thiazole
CID 45142332
2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-(3-phenylmethoxyphenyl)prop-2-enenitrile
CID 2856470
2-(3-methoxyphenyl)-4-(3-nitrophenyl)-1,3-thiazole
CID 8963369
2-(1,3-benzothiazol-2-yl)-3-oxo-4-phenoxybutanenitrile
CID 15323295
2-[4-(4-methylphenyl)phenoxy]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 19180746
2-(3-bromophenoxy)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 19178734

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-oxo-4-phenoxybutanenitrile?
The IUPAC name of 2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-oxo-4-phenoxybutanenitrile (CID 23822844) is 2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-oxo-4-phenoxybutanenitrile.
What is the SMILES notation for 2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-oxo-4-phenoxybutanenitrile?
The canonical SMILES for 2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-oxo-4-phenoxybutanenitrile is N#CC(C(=O)COc1ccccc1)c1nc(-c2cccc([N+](=O)[O-])c2)cs1.
What is the InChIKey of 2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-oxo-4-phenoxybutanenitrile?
The InChIKey is CCDDRKHBBKEGDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N3O4S/c20-10-16(18(23)11-26-15-7-2-1-3-8-15)19-21-17(12-27-19)13-5-4-6-14(9-13)22(24)25/h1-9,12,16H,11H2.
What are the key properties of 2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-oxo-4-phenoxybutanenitrile?
2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-oxo-4-phenoxybutanenitrile has a molecular weight of 379.40 g/mol, XLogP of 3.97, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-oxo-4-phenoxybutanenitrile is sourced from PubChem (CID 23822844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).