5-[(3-bromo-4-hydroxyphenyl)methyl]-3-(4-methoxyphenyl)-1,3-thiazol-2-one

C17H14BrNO3S — CID 57392631

IUPAC5-[(3-bromo-4-hydroxyphenyl)methyl]-3-(4-methoxyphenyl)-1,3-thiazol-2-one
SMILESCOc1ccc(-n2cc(Cc3ccc(O)c(Br)c3)sc2=O)cc1
InChIInChI=1S/C17H14BrNO3S/c1-22-13-5-3-12(4-6-13)19-10-14(23-17(19)21)8-11-2-7-16(20)15(18)9-11/h2-7,9-10,20H,8H2,1H3
InChIKeyFGDDYUAQYZVZMX-UHFFFAOYSA-N
MW392.27 g/mol
LogP3.97
Rot. Bonds4

About 5-[(3-bromo-4-hydroxyphenyl)methyl]-3-(4-methoxyphenyl)-1,3-thiazol-2-one

5-[(3-bromo-4-hydroxyphenyl)methyl]-3-(4-methoxyphenyl)-1,3-thiazol-2-one (PubChem CID 57392631) has the molecular formula C17H14BrNO3S and a molecular weight of 392.27 g/mol. Its IUPAC name is 5-[(3-bromo-4-hydroxyphenyl)methyl]-3-(4-methoxyphenyl)-1,3-thiazol-2-one.

Molecular Properties

Compound Name5-[(3-bromo-4-hydroxyphenyl)methyl]-3-(4-methoxyphenyl)-1,3-thiazol-2-one
PubChem CID57392631
Molecular FormulaC17H14BrNO3S
Molecular Weight392.27 g/mol
Exact Mass390.99
IUPAC Name5-[(3-bromo-4-hydroxyphenyl)methyl]-3-(4-methoxyphenyl)-1,3-thiazol-2-one
SMILESCOc1ccc(-n2cc(Cc3ccc(O)c(Br)c3)sc2=O)cc1
InChIInChI=1S/C17H14BrNO3S/c1-22-13-5-3-12(4-6-13)19-10-14(23-17(19)21)8-11-2-7-16(20)15(18)9-11/h2-7,9-10,20H,8H2,1H3
InChIKeyFGDDYUAQYZVZMX-UHFFFAOYSA-N
XLogP3.97
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.27
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromo-4-hydroxyphenyl)methyl]-3-(4-methoxyphenyl)-1,3-thiazol-2-one?
The IUPAC name of 5-[(3-bromo-4-hydroxyphenyl)methyl]-3-(4-methoxyphenyl)-1,3-thiazol-2-one (CID 57392631) is 5-[(3-bromo-4-hydroxyphenyl)methyl]-3-(4-methoxyphenyl)-1,3-thiazol-2-one.
What is the SMILES notation for 5-[(3-bromo-4-hydroxyphenyl)methyl]-3-(4-methoxyphenyl)-1,3-thiazol-2-one?
The canonical SMILES for 5-[(3-bromo-4-hydroxyphenyl)methyl]-3-(4-methoxyphenyl)-1,3-thiazol-2-one is COc1ccc(-n2cc(Cc3ccc(O)c(Br)c3)sc2=O)cc1.
What is the InChIKey of 5-[(3-bromo-4-hydroxyphenyl)methyl]-3-(4-methoxyphenyl)-1,3-thiazol-2-one?
The InChIKey is FGDDYUAQYZVZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO3S/c1-22-13-5-3-12(4-6-13)19-10-14(23-17(19)21)8-11-2-7-16(20)15(18)9-11/h2-7,9-10,20H,8H2,1H3.
What are the key properties of 5-[(3-bromo-4-hydroxyphenyl)methyl]-3-(4-methoxyphenyl)-1,3-thiazol-2-one?
5-[(3-bromo-4-hydroxyphenyl)methyl]-3-(4-methoxyphenyl)-1,3-thiazol-2-one has a molecular weight of 392.27 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromo-4-hydroxyphenyl)methyl]-3-(4-methoxyphenyl)-1,3-thiazol-2-one is sourced from PubChem (CID 57392631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).