2-(3-iodophenyl)-4-(4-nitrophenyl)-1,3-thiazole

C15H9IN2O2S — CID 86025063

IUPAC2-(3-iodophenyl)-4-(4-nitrophenyl)-1,3-thiazole
SMILESO=[N+]([O-])c1ccc(-c2csc(-c3cccc(I)c3)n2)cc1
InChIInChI=1S/C15H9IN2O2S/c16-12-3-1-2-11(8-12)15-17-14(9-21-15)10-4-6-13(7-5-10)18(19)20/h1-9H
InChIKeyHYWPQYKOGLPPBG-UHFFFAOYSA-N
MW408.22 g/mol
LogP4.99
Rot. Bonds3

About 2-(3-iodophenyl)-4-(4-nitrophenyl)-1,3-thiazole

2-(3-iodophenyl)-4-(4-nitrophenyl)-1,3-thiazole (PubChem CID 86025063) has the molecular formula C15H9IN2O2S and a molecular weight of 408.22 g/mol. Its IUPAC name is 2-(3-iodophenyl)-4-(4-nitrophenyl)-1,3-thiazole.

Molecular Properties

Compound Name2-(3-iodophenyl)-4-(4-nitrophenyl)-1,3-thiazole
PubChem CID86025063
Molecular FormulaC15H9IN2O2S
Molecular Weight408.22 g/mol
Exact Mass407.94
IUPAC Name2-(3-iodophenyl)-4-(4-nitrophenyl)-1,3-thiazole
SMILESO=[N+]([O-])c1ccc(-c2csc(-c3cccc(I)c3)n2)cc1
InChIInChI=1S/C15H9IN2O2S/c16-12-3-1-2-11(8-12)15-17-14(9-21-15)10-4-6-13(7-5-10)18(19)20/h1-9H
InChIKeyHYWPQYKOGLPPBG-UHFFFAOYSA-N
XLogP4.99
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.22
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2,4-bis(3-nitrophenyl)-1,3-thiazole
CID 45142332
4-(3-nitrophenyl)-2-phenyl-1,3-thiazole
CID 847322
N-[4-[2-(3-nitrophenyl)-1,3-thiazol-4-yl]phenyl]methanesulfonamide
CID 60528746
2-(3-methylphenyl)-4-(3-nitrophenyl)-1,3-thiazole
CID 9421686
2-(3-fluorophenyl)-4-(3-nitrophenyl)-1,3-thiazole
CID 8964938
2-(2-bromo-5-nitrophenyl)-4-phenyl-1,3-thiazole
CID 169336469
2-(3-methoxyphenyl)-4-(3-nitrophenyl)-1,3-thiazole
CID 8963369
4-nitro-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]benzamide
CID 54774026
N,N-dimethyl-1-[4-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]phenyl]methanamine
CID 5270984
3-nitro-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzenesulfonamide
CID 58874615
N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
CID 118986380
(E)-3-(4-nitrophenyl)-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]prop-2-enamide
CID 108738487

Frequently Asked Questions

What is the IUPAC name of 2-(3-iodophenyl)-4-(4-nitrophenyl)-1,3-thiazole?
The IUPAC name of 2-(3-iodophenyl)-4-(4-nitrophenyl)-1,3-thiazole (CID 86025063) is 2-(3-iodophenyl)-4-(4-nitrophenyl)-1,3-thiazole.
What is the SMILES notation for 2-(3-iodophenyl)-4-(4-nitrophenyl)-1,3-thiazole?
The canonical SMILES for 2-(3-iodophenyl)-4-(4-nitrophenyl)-1,3-thiazole is O=[N+]([O-])c1ccc(-c2csc(-c3cccc(I)c3)n2)cc1.
What is the InChIKey of 2-(3-iodophenyl)-4-(4-nitrophenyl)-1,3-thiazole?
The InChIKey is HYWPQYKOGLPPBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9IN2O2S/c16-12-3-1-2-11(8-12)15-17-14(9-21-15)10-4-6-13(7-5-10)18(19)20/h1-9H.
What are the key properties of 2-(3-iodophenyl)-4-(4-nitrophenyl)-1,3-thiazole?
2-(3-iodophenyl)-4-(4-nitrophenyl)-1,3-thiazole has a molecular weight of 408.22 g/mol, XLogP of 4.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-iodophenyl)-4-(4-nitrophenyl)-1,3-thiazole is sourced from PubChem (CID 86025063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).