4-[3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propyl]-4-ethyl-1,3-oxazolidin-2-one

C27H28ClNO3S — CID 59383841

IUPAC4-[3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propyl]-4-ethyl-1,3-oxazolidin-2-one
SMILESCCC1(CCCc2ccc(Sc3cccc(OCc4ccccc4)c3)cc2Cl)COC(=O)N1
InChIInChI=1S/C27H28ClNO3S/c1-2-27(19-32-26(30)29-27)15-7-10-21-13-14-24(17-25(21)28)33-23-12-6-11-22(16-23)31-18-20-8-4-3-5-9-20/h3-6,8-9,11-14,16-17H,2,7,10,15,18-19H2,1H3,(H,29,30)
InChIKeyQWFULYIJSATHPI-UHFFFAOYSA-N
MW482.05 g/mol
LogP7.28
Rot. Bonds10

About 4-[3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propyl]-4-ethyl-1,3-oxazolidin-2-one

4-[3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propyl]-4-ethyl-1,3-oxazolidin-2-one (PubChem CID 59383841) has the molecular formula C27H28ClNO3S and a molecular weight of 482.05 g/mol. Its IUPAC name is 4-[3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propyl]-4-ethyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name4-[3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propyl]-4-ethyl-1,3-oxazolidin-2-one
PubChem CID59383841
Molecular FormulaC27H28ClNO3S
Molecular Weight482.05 g/mol
Exact Mass481.15
IUPAC Name4-[3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propyl]-4-ethyl-1,3-oxazolidin-2-one
SMILESCCC1(CCCc2ccc(Sc3cccc(OCc4ccccc4)c3)cc2Cl)COC(=O)N1
InChIInChI=1S/C27H28ClNO3S/c1-2-27(19-32-26(30)29-27)15-7-10-21-13-14-24(17-25(21)28)33-23-12-6-11-22(16-23)31-18-20-8-4-3-5-9-20/h3-6,8-9,11-14,16-17H,2,7,10,15,18-19H2,1H3,(H,29,30)
InChIKeyQWFULYIJSATHPI-UHFFFAOYSA-N
XLogP7.28
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.05
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propyl]-5-(methylsulfanylmethyl)pyrrolidin-2-one
CID 59383843
3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propan-1-ol
CID 59837293
4-ethyl-4-[2-(4-phenylmethoxyphenyl)ethyl]-1,3-oxazolidin-2-one
CID 22618845
5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-methyl-1-phosphorosooxypentan-2-amine;hydrate
CID 161057926
(E)-3-amino-2-[3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propyl]pent-2-en-1-ol;hydrochloride
CID 23078219
[2-amino-5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-methylpentyl] dihydrogen phosphate
CID 58672855
1-amino-4-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-methylbutan-1-ol
CID 141165630
6-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-1-diethoxyphosphorylhex-1-en-3-amine;hydrochloride
CID 131727194
[(E)-3-amino-6-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-3-propylhex-1-enyl]phosphonic acid
CID 23094189
methyl 2-[3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propyl]-2-(hydroxymethyl)pent-4-ynoate
CID 23078193
2-amino-2-[3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propyl]butane-1,4-diol;hydrochloride
CID 23078200
[(2R)-2-amino-4-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate
CID 51529911

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propyl]-4-ethyl-1,3-oxazolidin-2-one?
The IUPAC name of 4-[3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propyl]-4-ethyl-1,3-oxazolidin-2-one (CID 59383841) is 4-[3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propyl]-4-ethyl-1,3-oxazolidin-2-one.
What is the SMILES notation for 4-[3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propyl]-4-ethyl-1,3-oxazolidin-2-one?
The canonical SMILES for 4-[3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propyl]-4-ethyl-1,3-oxazolidin-2-one is CCC1(CCCc2ccc(Sc3cccc(OCc4ccccc4)c3)cc2Cl)COC(=O)N1.
What is the InChIKey of 4-[3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propyl]-4-ethyl-1,3-oxazolidin-2-one?
The InChIKey is QWFULYIJSATHPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClNO3S/c1-2-27(19-32-26(30)29-27)15-7-10-21-13-14-24(17-25(21)28)33-23-12-6-11-22(16-23)31-18-20-8-4-3-5-9-20/h3-6,8-9,11-14,16-17H,2,7,10,15,18-19H2,1H3,(H,29,30).
What are the key properties of 4-[3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propyl]-4-ethyl-1,3-oxazolidin-2-one?
4-[3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propyl]-4-ethyl-1,3-oxazolidin-2-one has a molecular weight of 482.05 g/mol, XLogP of 7.28, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propyl]-4-ethyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 59383841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).