4-(4-iodophenoxy)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-oxobutanenitrile

C19H12IN3O4S — CID 23939774

IUPAC4-(4-iodophenoxy)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-oxobutanenitrile
SMILESN#CC(C(=O)COc1ccc(I)cc1)c1nc(-c2cccc([N+](=O)[O-])c2)cs1
InChIInChI=1S/C19H12IN3O4S/c20-13-4-6-15(7-5-13)27-10-18(24)16(9-21)19-22-17(11-28-19)12-2-1-3-14(8-12)23(25)26/h1-8,11,16H,10H2
InChIKeyCZZOIHHNWBLDNU-UHFFFAOYSA-N
MW505.29 g/mol
LogP4.58
Rot. Bonds7

About 4-(4-iodophenoxy)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-oxobutanenitrile

4-(4-iodophenoxy)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-oxobutanenitrile (PubChem CID 23939774) has the molecular formula C19H12IN3O4S and a molecular weight of 505.29 g/mol. Its IUPAC name is 4-(4-iodophenoxy)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-oxobutanenitrile.

Molecular Properties

Compound Name4-(4-iodophenoxy)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-oxobutanenitrile
PubChem CID23939774
Molecular FormulaC19H12IN3O4S
Molecular Weight505.29 g/mol
Exact Mass504.96
IUPAC Name4-(4-iodophenoxy)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-oxobutanenitrile
SMILESN#CC(C(=O)COc1ccc(I)cc1)c1nc(-c2cccc([N+](=O)[O-])c2)cs1
InChIInChI=1S/C19H12IN3O4S/c20-13-4-6-15(7-5-13)27-10-18(24)16(9-21)19-22-17(11-28-19)12-2-1-3-14(8-12)23(25)26/h1-8,11,16H,10H2
InChIKeyCZZOIHHNWBLDNU-UHFFFAOYSA-N
XLogP4.58
TPSA106.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.29
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 4-(4-iodophenoxy)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-oxobutanenitrile?
The IUPAC name of 4-(4-iodophenoxy)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-oxobutanenitrile (CID 23939774) is 4-(4-iodophenoxy)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-oxobutanenitrile.
What is the SMILES notation for 4-(4-iodophenoxy)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-oxobutanenitrile?
The canonical SMILES for 4-(4-iodophenoxy)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-oxobutanenitrile is N#CC(C(=O)COc1ccc(I)cc1)c1nc(-c2cccc([N+](=O)[O-])c2)cs1.
What is the InChIKey of 4-(4-iodophenoxy)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-oxobutanenitrile?
The InChIKey is CZZOIHHNWBLDNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12IN3O4S/c20-13-4-6-15(7-5-13)27-10-18(24)16(9-21)19-22-17(11-28-19)12-2-1-3-14(8-12)23(25)26/h1-8,11,16H,10H2.
What are the key properties of 4-(4-iodophenoxy)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-oxobutanenitrile?
4-(4-iodophenoxy)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-oxobutanenitrile has a molecular weight of 505.29 g/mol, XLogP of 4.58, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-iodophenoxy)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-oxobutanenitrile is sourced from PubChem (CID 23939774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).