4-(3-bromo-5-methoxy-4-methylsulfanylphenyl)-5-(3-methoxyphenyl)-1,3-oxazole

C18H16BrNO3S — CID 71766036

IUPAC4-(3-bromo-5-methoxy-4-methylsulfanylphenyl)-5-(3-methoxyphenyl)-1,3-oxazole
SMILESCOc1cccc(-c2ocnc2-c2cc(Br)c(SC)c(OC)c2)c1
InChIInChI=1S/C18H16BrNO3S/c1-21-13-6-4-5-11(7-13)17-16(20-10-23-17)12-8-14(19)18(24-3)15(9-12)22-2/h4-10H,1-3H3
InChIKeyOTZMMEGSFBEHNY-UHFFFAOYSA-N
MW406.30 g/mol
LogP5.51
Rot. Bonds5

About 4-(3-bromo-5-methoxy-4-methylsulfanylphenyl)-5-(3-methoxyphenyl)-1,3-oxazole

4-(3-bromo-5-methoxy-4-methylsulfanylphenyl)-5-(3-methoxyphenyl)-1,3-oxazole (PubChem CID 71766036) has the molecular formula C18H16BrNO3S and a molecular weight of 406.30 g/mol. Its IUPAC name is 4-(3-bromo-5-methoxy-4-methylsulfanylphenyl)-5-(3-methoxyphenyl)-1,3-oxazole.

Molecular Properties

Compound Name4-(3-bromo-5-methoxy-4-methylsulfanylphenyl)-5-(3-methoxyphenyl)-1,3-oxazole
PubChem CID71766036
Molecular FormulaC18H16BrNO3S
Molecular Weight406.30 g/mol
Exact Mass405.00
IUPAC Name4-(3-bromo-5-methoxy-4-methylsulfanylphenyl)-5-(3-methoxyphenyl)-1,3-oxazole
SMILESCOc1cccc(-c2ocnc2-c2cc(Br)c(SC)c(OC)c2)c1
InChIInChI=1S/C18H16BrNO3S/c1-21-13-6-4-5-11(7-13)17-16(20-10-23-17)12-8-14(19)18(24-3)15(9-12)22-2/h4-10H,1-3H3
InChIKeyOTZMMEGSFBEHNY-UHFFFAOYSA-N
XLogP5.51
TPSA44.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.30
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-4-(3,5-dimethoxyphenyl)-1,3-oxazole
CID 141261435
5-(4-bromo-3,5-dimethoxyphenyl)-4-(4-methoxyphenyl)-1,3-oxazole
CID 141261437
4-[5-(3-amino-4-methoxyphenyl)-1,3-oxazol-4-yl]-2,6-dimethoxyaniline
CID 118373092
N-[(3,4-dimethoxyphenyl)methyl]-5-(3-methoxyphenyl)-1,3-oxazole-4-carboxamide
CID 20963676
5-(3,4-dimethoxyphenyl)-4-phenyl-1,3-oxazole;2-sulfanylpropanoic acid
CID 21409057
5-(3-methoxyphenyl)-4-(4-methylphenyl)sulfonyl-1,3-oxazole
CID 134820719
ethyl 5-(3-methoxyphenyl)-1,3-oxazole-4-carboxylate
CID 46942091
N-(3,5-dimethylphenyl)-5-(3-methoxyphenyl)-1,3-oxazole-4-carboxamide
CID 20963660
5-(3-methoxyphenyl)-N-(4-methoxyphenyl)-1,3-oxazole-4-carboxamide
CID 20963629
2,3,5,6-tetrakis(3-methoxyphenyl)pyrazine
CID 132941107
N-[4-[4-(3,5-dimethoxyphenyl)-1,3-oxazol-5-yl]phenyl]acetamide
CID 90115382
2-(3-methoxyphenyl)-3-methylsulfanylpyridine;hydrochloride
CID 19850813

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-5-methoxy-4-methylsulfanylphenyl)-5-(3-methoxyphenyl)-1,3-oxazole?
The IUPAC name of 4-(3-bromo-5-methoxy-4-methylsulfanylphenyl)-5-(3-methoxyphenyl)-1,3-oxazole (CID 71766036) is 4-(3-bromo-5-methoxy-4-methylsulfanylphenyl)-5-(3-methoxyphenyl)-1,3-oxazole.
What is the SMILES notation for 4-(3-bromo-5-methoxy-4-methylsulfanylphenyl)-5-(3-methoxyphenyl)-1,3-oxazole?
The canonical SMILES for 4-(3-bromo-5-methoxy-4-methylsulfanylphenyl)-5-(3-methoxyphenyl)-1,3-oxazole is COc1cccc(-c2ocnc2-c2cc(Br)c(SC)c(OC)c2)c1.
What is the InChIKey of 4-(3-bromo-5-methoxy-4-methylsulfanylphenyl)-5-(3-methoxyphenyl)-1,3-oxazole?
The InChIKey is OTZMMEGSFBEHNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrNO3S/c1-21-13-6-4-5-11(7-13)17-16(20-10-23-17)12-8-14(19)18(24-3)15(9-12)22-2/h4-10H,1-3H3.
What are the key properties of 4-(3-bromo-5-methoxy-4-methylsulfanylphenyl)-5-(3-methoxyphenyl)-1,3-oxazole?
4-(3-bromo-5-methoxy-4-methylsulfanylphenyl)-5-(3-methoxyphenyl)-1,3-oxazole has a molecular weight of 406.30 g/mol, XLogP of 5.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-5-methoxy-4-methylsulfanylphenyl)-5-(3-methoxyphenyl)-1,3-oxazole is sourced from PubChem (CID 71766036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).