3-[(5-chloro-2-methoxyphenyl)methylsulfinylmethyl]-5-methyl-1,2-oxazole

C13H14ClNO3S — CID 56827604

IUPAC3-[(5-chloro-2-methoxyphenyl)methylsulfinylmethyl]-5-methyl-1,2-oxazole
SMILESCOc1ccc(Cl)cc1CS(=O)Cc1cc(C)on1
InChIInChI=1S/C13H14ClNO3S/c1-9-5-12(15-18-9)8-19(16)7-10-6-11(14)3-4-13(10)17-2/h3-6H,7-8H2,1-2H3
InChIKeyBERWMCGZWLKCAT-UHFFFAOYSA-N
MW299.78 g/mol
LogP3.09
Rot. Bonds5

About 3-[(5-chloro-2-methoxyphenyl)methylsulfinylmethyl]-5-methyl-1,2-oxazole

3-[(5-chloro-2-methoxyphenyl)methylsulfinylmethyl]-5-methyl-1,2-oxazole (PubChem CID 56827604) has the molecular formula C13H14ClNO3S and a molecular weight of 299.78 g/mol. Its IUPAC name is 3-[(5-chloro-2-methoxyphenyl)methylsulfinylmethyl]-5-methyl-1,2-oxazole.

Molecular Properties

Compound Name3-[(5-chloro-2-methoxyphenyl)methylsulfinylmethyl]-5-methyl-1,2-oxazole
PubChem CID56827604
Molecular FormulaC13H14ClNO3S
Molecular Weight299.78 g/mol
Exact Mass299.04
IUPAC Name3-[(5-chloro-2-methoxyphenyl)methylsulfinylmethyl]-5-methyl-1,2-oxazole
SMILESCOc1ccc(Cl)cc1CS(=O)Cc1cc(C)on1
InChIInChI=1S/C13H14ClNO3S/c1-9-5-12(15-18-9)8-19(16)7-10-6-11(14)3-4-13(10)17-2/h3-6H,7-8H2,1-2H3
InChIKeyBERWMCGZWLKCAT-UHFFFAOYSA-N
XLogP3.09
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.78
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[(S)-(2-chlorophenyl)methylsulfinyl]methyl]-5-methyl-1,2-oxazole
CID 95593609
3-[[(S)-(2-fluorophenyl)methylsulfinyl]methyl]-5-methyl-1,2-oxazole
CID 95593610
3-[[(S)-(3,4-dichlorophenyl)methylsulfinyl]methyl]-5-methyl-1,2-oxazole
CID 95062159
2-[(5-chloro-2-methoxyphenyl)methylsulfinyl]acetic acid
CID 60983231
5-(furan-2-yl)-3-[(2-methoxy-5-methylphenyl)methylsulfinylmethyl]-1,2-oxazole
CID 42891337
[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 2-(5-chloro-2-methoxyphenyl)acetate
CID 8617258
3-[(4-chlorophenyl)methylsulfinylmethyl]-4-methoxyaniline
CID 114790907
3-(5-chloro-2-methoxyanilino)-N-[(5-methyl-1,2-oxazol-3-yl)methyl]propanamide
CID 51097032
4-chloro-2-[(5-chloro-2-methoxyphenyl)methyl]-1-methoxybenzene
CID 626547
3-[(5-chloro-2-methoxyphenyl)methylsulfonyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 134005117
3-[(2,5-dichlorophenoxy)methyl]-5-methyl-1,2-oxazole
CID 78807744
N-[2-(5-chloro-2-ethoxyphenyl)ethyl]-2-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 75390139

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2-methoxyphenyl)methylsulfinylmethyl]-5-methyl-1,2-oxazole?
The IUPAC name of 3-[(5-chloro-2-methoxyphenyl)methylsulfinylmethyl]-5-methyl-1,2-oxazole (CID 56827604) is 3-[(5-chloro-2-methoxyphenyl)methylsulfinylmethyl]-5-methyl-1,2-oxazole.
What is the SMILES notation for 3-[(5-chloro-2-methoxyphenyl)methylsulfinylmethyl]-5-methyl-1,2-oxazole?
The canonical SMILES for 3-[(5-chloro-2-methoxyphenyl)methylsulfinylmethyl]-5-methyl-1,2-oxazole is COc1ccc(Cl)cc1CS(=O)Cc1cc(C)on1.
What is the InChIKey of 3-[(5-chloro-2-methoxyphenyl)methylsulfinylmethyl]-5-methyl-1,2-oxazole?
The InChIKey is BERWMCGZWLKCAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO3S/c1-9-5-12(15-18-9)8-19(16)7-10-6-11(14)3-4-13(10)17-2/h3-6H,7-8H2,1-2H3.
What are the key properties of 3-[(5-chloro-2-methoxyphenyl)methylsulfinylmethyl]-5-methyl-1,2-oxazole?
3-[(5-chloro-2-methoxyphenyl)methylsulfinylmethyl]-5-methyl-1,2-oxazole has a molecular weight of 299.78 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2-methoxyphenyl)methylsulfinylmethyl]-5-methyl-1,2-oxazole is sourced from PubChem (CID 56827604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).