ethane;4-[4-(2-iodoethyl)phenyl]-2-phenyl-1,3-thiazole

C21H26INS — CID 54249717

IUPACethane;4-[4-(2-iodoethyl)phenyl]-2-phenyl-1,3-thiazole
SMILESCC.CC.ICCc1ccc(-c2csc(-c3ccccc3)n2)cc1
InChIInChI=1S/C17H14INS.2C2H6/c18-11-10-13-6-8-14(9-7-13)16-12-20-17(19-16)15-4-2-1-3-5-15;2*1-2/h1-9,12H,10-11H2;2*1-2H3
InChIKeyQVWVJMUHIVCTTH-UHFFFAOYSA-N
MW451.42 g/mol
LogP7.51
Rot. Bonds4

About ethane;4-[4-(2-iodoethyl)phenyl]-2-phenyl-1,3-thiazole

ethane;4-[4-(2-iodoethyl)phenyl]-2-phenyl-1,3-thiazole (PubChem CID 54249717) has the molecular formula C21H26INS and a molecular weight of 451.42 g/mol. Its IUPAC name is ethane;4-[4-(2-iodoethyl)phenyl]-2-phenyl-1,3-thiazole.

Molecular Properties

Compound Nameethane;4-[4-(2-iodoethyl)phenyl]-2-phenyl-1,3-thiazole
PubChem CID54249717
Molecular FormulaC21H26INS
Molecular Weight451.42 g/mol
Exact Mass451.08
IUPAC Nameethane;4-[4-(2-iodoethyl)phenyl]-2-phenyl-1,3-thiazole
SMILESCC.CC.ICCc1ccc(-c2csc(-c3ccccc3)n2)cc1
InChIInChI=1S/C17H14INS.2C2H6/c18-11-10-13-6-8-14(9-7-13)16-12-20-17(19-16)15-4-2-1-3-5-15;2*1-2/h1-9,12H,10-11H2;2*1-2H3
InChIKeyQVWVJMUHIVCTTH-UHFFFAOYSA-N
XLogP7.51
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.42
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

ethyne;2-phenyl-4-(4-propylphenyl)-1,3-thiazole;vanadium(2+)
CID 20679149
2-(4-methoxyphenyl)-4-phenyl-1,3-thiazole;hydrobromide
CID 171114672
2-methyl-4-[4-(2-phenylethyl)phenyl]-1,3-thiazole
CID 174868608
4-[4-(4-propylphenyl)-1,3-thiazol-2-yl]aniline
CID 43667849
4-[2-(4-methylphenyl)ethyl]-2-phenyl-1,3-thiazole
CID 155185709
2-methoxy-N-[[4-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]acetamide
CID 108739717
4-[4-(2-phenylethyl)phenyl]-2-(2-propyl-4-pyridinyl)-1,3-thiazole
CID 159855197
4-methyl-2-phenyl-5-[2-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]-1,3-thiazol-4-yl]-1,3-thiazole
CID 139226873
4-(4-ethylphenyl)-2-pyridin-3-yl-1,3-thiazole
CID 849786
ethane;4-ethyl-2-phenyl-1,3-thiazole
CID 91427044
N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-3-phenylpropanamide
CID 108738477
2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]aniline
CID 60707173

Frequently Asked Questions

What is the IUPAC name of ethane;4-[4-(2-iodoethyl)phenyl]-2-phenyl-1,3-thiazole?
The IUPAC name of ethane;4-[4-(2-iodoethyl)phenyl]-2-phenyl-1,3-thiazole (CID 54249717) is ethane;4-[4-(2-iodoethyl)phenyl]-2-phenyl-1,3-thiazole.
What is the SMILES notation for ethane;4-[4-(2-iodoethyl)phenyl]-2-phenyl-1,3-thiazole?
The canonical SMILES for ethane;4-[4-(2-iodoethyl)phenyl]-2-phenyl-1,3-thiazole is CC.CC.ICCc1ccc(-c2csc(-c3ccccc3)n2)cc1.
What is the InChIKey of ethane;4-[4-(2-iodoethyl)phenyl]-2-phenyl-1,3-thiazole?
The InChIKey is QVWVJMUHIVCTTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14INS.2C2H6/c18-11-10-13-6-8-14(9-7-13)16-12-20-17(19-16)15-4-2-1-3-5-15;2*1-2/h1-9,12H,10-11H2;2*1-2H3.
What are the key properties of ethane;4-[4-(2-iodoethyl)phenyl]-2-phenyl-1,3-thiazole?
ethane;4-[4-(2-iodoethyl)phenyl]-2-phenyl-1,3-thiazole has a molecular weight of 451.42 g/mol, XLogP of 7.51, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[4-(2-iodoethyl)phenyl]-2-phenyl-1,3-thiazole is sourced from PubChem (CID 54249717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).