2-(3-iodo-2-phenylsulfanylphenyl)-4,4-dimethyl-5H-1,3-oxazole

C17H16INOS — CID 133052544

IUPAC2-(3-iodo-2-phenylsulfanylphenyl)-4,4-dimethyl-5H-1,3-oxazole
SMILESCC1(C)COC(c2cccc(I)c2Sc2ccccc2)=N1
InChIInChI=1S/C17H16INOS/c1-17(2)11-20-16(19-17)13-9-6-10-14(18)15(13)21-12-7-4-3-5-8-12/h3-10H,11H2,1-2H3
InChIKeyYXNFWYUMRBFXJO-UHFFFAOYSA-N
MW409.29 g/mol
LogP5.00
Rot. Bonds3

About 2-(3-iodo-2-phenylsulfanylphenyl)-4,4-dimethyl-5H-1,3-oxazole

2-(3-iodo-2-phenylsulfanylphenyl)-4,4-dimethyl-5H-1,3-oxazole (PubChem CID 133052544) has the molecular formula C17H16INOS and a molecular weight of 409.29 g/mol. Its IUPAC name is 2-(3-iodo-2-phenylsulfanylphenyl)-4,4-dimethyl-5H-1,3-oxazole.

Molecular Properties

Compound Name2-(3-iodo-2-phenylsulfanylphenyl)-4,4-dimethyl-5H-1,3-oxazole
PubChem CID133052544
Molecular FormulaC17H16INOS
Molecular Weight409.29 g/mol
Exact Mass409.00
IUPAC Name2-(3-iodo-2-phenylsulfanylphenyl)-4,4-dimethyl-5H-1,3-oxazole
SMILESCC1(C)COC(c2cccc(I)c2Sc2ccccc2)=N1
InChIInChI=1S/C17H16INOS/c1-17(2)11-20-16(19-17)13-9-6-10-14(18)15(13)21-12-7-4-3-5-8-12/h3-10H,11H2,1-2H3
InChIKeyYXNFWYUMRBFXJO-UHFFFAOYSA-N
XLogP5.00
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.29
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,4-dimethyl-2-phenylsulfanyl-5H-1,3-oxazole
CID 13047578
4,4-dimethyl-2-(2-methylsulfanylphenyl)-5H-1,3-oxazole
CID 13047584
4,4-dimethyl-2-naphthalen-1-yl-5H-1,3-oxazole
CID 4299365
2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)aniline
CID 10583839
4,4-dimethyl-2-[2-(4-methylphenyl)phenyl]-5H-1,3-oxazole
CID 688301
4,4-dimethyl-2-(1-naphthalen-1-ylnaphthalen-2-yl)-5H-1,3-oxazole
CID 11810281
carbon monoxide;chromium;4,4-dimethyl-2-(2-methylphenyl)-5H-1,3-oxazole
CID 11823541
2-chloro-6-(4,4-dimethyl-5H-1,3-oxazol-2-yl)aniline
CID 121223809
2-(2-cyclohexylphenyl)-4,4-dimethyl-5H-1,3-oxazole
CID 15880000
2-(2-butyl-3-methylphenyl)-4,4-dimethyl-5H-1,3-oxazole
CID 14197394
2-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-4,4-dimethyl-5H-1,3-oxazole
CID 4296341
2-[3-[3-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-5-(4-phenylphenyl)phenyl]phenyl]-4,4-dimethyl-5H-1,3-oxazole;2-[3-[6-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-4-(4-phenylphenyl)-2-pyridinyl]phenyl]-4,4-dimethyl-5H-1,3-oxazole;2-[4-[6-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-4-(4-phenylphenyl)-2-pyridinyl]phenyl]-4,4-dimethyl-5H-1,3-oxazole
CID 159653290

Frequently Asked Questions

What is the IUPAC name of 2-(3-iodo-2-phenylsulfanylphenyl)-4,4-dimethyl-5H-1,3-oxazole?
The IUPAC name of 2-(3-iodo-2-phenylsulfanylphenyl)-4,4-dimethyl-5H-1,3-oxazole (CID 133052544) is 2-(3-iodo-2-phenylsulfanylphenyl)-4,4-dimethyl-5H-1,3-oxazole.
What is the SMILES notation for 2-(3-iodo-2-phenylsulfanylphenyl)-4,4-dimethyl-5H-1,3-oxazole?
The canonical SMILES for 2-(3-iodo-2-phenylsulfanylphenyl)-4,4-dimethyl-5H-1,3-oxazole is CC1(C)COC(c2cccc(I)c2Sc2ccccc2)=N1.
What is the InChIKey of 2-(3-iodo-2-phenylsulfanylphenyl)-4,4-dimethyl-5H-1,3-oxazole?
The InChIKey is YXNFWYUMRBFXJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16INOS/c1-17(2)11-20-16(19-17)13-9-6-10-14(18)15(13)21-12-7-4-3-5-8-12/h3-10H,11H2,1-2H3.
What are the key properties of 2-(3-iodo-2-phenylsulfanylphenyl)-4,4-dimethyl-5H-1,3-oxazole?
2-(3-iodo-2-phenylsulfanylphenyl)-4,4-dimethyl-5H-1,3-oxazole has a molecular weight of 409.29 g/mol, XLogP of 5.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-iodo-2-phenylsulfanylphenyl)-4,4-dimethyl-5H-1,3-oxazole is sourced from PubChem (CID 133052544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).