3-(4-iodophenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile

C18H10IN3O3S — CID 23770802

IUPAC3-(4-iodophenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile
SMILESN#CC(C(=O)c1ccc(I)cc1)c1nc(-c2cccc([N+](=O)[O-])c2)cs1
InChIInChI=1S/C18H10IN3O3S/c19-13-6-4-11(5-7-13)17(23)15(9-20)18-21-16(10-26-18)12-2-1-3-14(8-12)22(24)25/h1-8,10,15H
InChIKeyVNIOOGISDHZAPZ-UHFFFAOYSA-N
MW475.27 g/mol
LogP4.81
Rot. Bonds5

About 3-(4-iodophenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile

3-(4-iodophenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile (PubChem CID 23770802) has the molecular formula C18H10IN3O3S and a molecular weight of 475.27 g/mol. Its IUPAC name is 3-(4-iodophenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(4-iodophenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile
PubChem CID23770802
Molecular FormulaC18H10IN3O3S
Molecular Weight475.27 g/mol
Exact Mass474.95
IUPAC Name3-(4-iodophenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile
SMILESN#CC(C(=O)c1ccc(I)cc1)c1nc(-c2cccc([N+](=O)[O-])c2)cs1
InChIInChI=1S/C18H10IN3O3S/c19-13-6-4-11(5-7-13)17(23)15(9-20)18-21-16(10-26-18)12-2-1-3-14(8-12)22(24)25/h1-8,10,15H
InChIKeyVNIOOGISDHZAPZ-UHFFFAOYSA-N
XLogP4.81
TPSA96.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.27
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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
2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)-3-oxopropanenitrile
CID 23800147
2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-oxo-4-phenoxybutanenitrile
CID 23822844
2,4-bis(3-nitrophenyl)-1,3-thiazole
CID 45142332
3-[2-cyano-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetyl]-N,N-dimethylbenzenesulfonamide
CID 4796016
2-bromo-4-(3-nitrophenyl)-1,3-thiazole;ethanol
CID 176652782
4-(3-nitrophenyl)-2-phenyl-1,3-thiazole
CID 847322
4-tert-butyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 19181134
(2S)-3-imidazo[1,2-a]pyridin-2-yl-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)propanenitrile
CID 95760617
3-[(2S)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyanoacetyl]-N,N-dimethylbenzenesulfonamide
CID 41117434
N-[3-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyanoacetyl]phenyl]acetamide
CID 86981780
(2R)-3-(1,3-benzodioxol-5-yl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile
CID 8892627

Frequently Asked Questions

What is the IUPAC name of 3-(4-iodophenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile?
The IUPAC name of 3-(4-iodophenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile (CID 23770802) is 3-(4-iodophenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-(4-iodophenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-(4-iodophenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile is N#CC(C(=O)c1ccc(I)cc1)c1nc(-c2cccc([N+](=O)[O-])c2)cs1.
What is the InChIKey of 3-(4-iodophenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile?
The InChIKey is VNIOOGISDHZAPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10IN3O3S/c19-13-6-4-11(5-7-13)17(23)15(9-20)18-21-16(10-26-18)12-2-1-3-14(8-12)22(24)25/h1-8,10,15H.
What are the key properties of 3-(4-iodophenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile?
3-(4-iodophenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile has a molecular weight of 475.27 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-iodophenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile is sourced from PubChem (CID 23770802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).