(4S,5R)-4-(4-bromo-1,3-thiazol-2-yl)-3-[(4-methoxyphenyl)methyl]-5-phenyl-1,3-oxazolidin-2-one

C20H17BrN2O3S — CID 11496003

IUPAC(4S,5R)-4-(4-bromo-1,3-thiazol-2-yl)-3-[(4-methoxyphenyl)methyl]-5-phenyl-1,3-oxazolidin-2-one
SMILESCOc1ccc(CN2C(=O)O[C@H](c3ccccc3)[C@H]2c2nc(Br)cs2)cc1
InChIInChI=1S/C20H17BrN2O3S/c1-25-15-9-7-13(8-10-15)11-23-17(19-22-16(21)12-27-19)18(26-20(23)24)14-5-3-2-4-6-14/h2-10,12,17-18H,11H2,1H3/t17-,18+/m0/s1
InChIKeyAMSWCCXREQMHIF-ZWKOTPCHSA-N
MW445.34 g/mol
LogP5.35
Rot. Bonds5

About (4S,5R)-4-(4-bromo-1,3-thiazol-2-yl)-3-[(4-methoxyphenyl)methyl]-5-phenyl-1,3-oxazolidin-2-one

(4S,5R)-4-(4-bromo-1,3-thiazol-2-yl)-3-[(4-methoxyphenyl)methyl]-5-phenyl-1,3-oxazolidin-2-one (PubChem CID 11496003) has the molecular formula C20H17BrN2O3S and a molecular weight of 445.34 g/mol. Its IUPAC name is (4S,5R)-4-(4-bromo-1,3-thiazol-2-yl)-3-[(4-methoxyphenyl)methyl]-5-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-4-(4-bromo-1,3-thiazol-2-yl)-3-[(4-methoxyphenyl)methyl]-5-phenyl-1,3-oxazolidin-2-one
PubChem CID11496003
Molecular FormulaC20H17BrN2O3S
Molecular Weight445.34 g/mol
Exact Mass444.01
IUPAC Name(4S,5R)-4-(4-bromo-1,3-thiazol-2-yl)-3-[(4-methoxyphenyl)methyl]-5-phenyl-1,3-oxazolidin-2-one
SMILESCOc1ccc(CN2C(=O)O[C@H](c3ccccc3)[C@H]2c2nc(Br)cs2)cc1
InChIInChI=1S/C20H17BrN2O3S/c1-25-15-9-7-13(8-10-15)11-23-17(19-22-16(21)12-27-19)18(26-20(23)24)14-5-3-2-4-6-14/h2-10,12,17-18H,11H2,1H3/t17-,18+/m0/s1
InChIKeyAMSWCCXREQMHIF-ZWKOTPCHSA-N
XLogP5.35
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.34
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-(4-bromo-1,3-thiazol-2-yl)-3-[(4-methoxyphenyl)methyl]-5-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5R)-4-(4-bromo-1,3-thiazol-2-yl)-3-[(4-methoxyphenyl)methyl]-5-phenyl-1,3-oxazolidin-2-one (CID 11496003) is (4S,5R)-4-(4-bromo-1,3-thiazol-2-yl)-3-[(4-methoxyphenyl)methyl]-5-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5R)-4-(4-bromo-1,3-thiazol-2-yl)-3-[(4-methoxyphenyl)methyl]-5-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5R)-4-(4-bromo-1,3-thiazol-2-yl)-3-[(4-methoxyphenyl)methyl]-5-phenyl-1,3-oxazolidin-2-one is COc1ccc(CN2C(=O)O[C@H](c3ccccc3)[C@H]2c2nc(Br)cs2)cc1.
What is the InChIKey of (4S,5R)-4-(4-bromo-1,3-thiazol-2-yl)-3-[(4-methoxyphenyl)methyl]-5-phenyl-1,3-oxazolidin-2-one?
The InChIKey is AMSWCCXREQMHIF-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H17BrN2O3S/c1-25-15-9-7-13(8-10-15)11-23-17(19-22-16(21)12-27-19)18(26-20(23)24)14-5-3-2-4-6-14/h2-10,12,17-18H,11H2,1H3/t17-,18+/m0/s1.
What are the key properties of (4S,5R)-4-(4-bromo-1,3-thiazol-2-yl)-3-[(4-methoxyphenyl)methyl]-5-phenyl-1,3-oxazolidin-2-one?
(4S,5R)-4-(4-bromo-1,3-thiazol-2-yl)-3-[(4-methoxyphenyl)methyl]-5-phenyl-1,3-oxazolidin-2-one has a molecular weight of 445.34 g/mol, XLogP of 5.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-(4-bromo-1,3-thiazol-2-yl)-3-[(4-methoxyphenyl)methyl]-5-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 11496003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).