[2-(5-bromo-2-methoxyphenyl)-1,3-thiazolidin-3-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone

C18H19BrN2O3S — CID 122330163

IUPAC[2-(5-bromo-2-methoxyphenyl)-1,3-thiazolidin-3-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
SMILESCOc1ccc(Br)cc1C1SCCN1C(=O)c1noc2c1CCCC2
InChIInChI=1S/C18H19BrN2O3S/c1-23-14-7-6-11(19)10-13(14)18-21(8-9-25-18)17(22)16-12-4-2-3-5-15(12)24-20-16/h6-7,10,18H,2-5,8-9H2,1H3
InChIKeyUIFNGSUMOLODBF-UHFFFAOYSA-N
MW423.33 g/mol
LogP4.21
Rot. Bonds3

About [2-(5-bromo-2-methoxyphenyl)-1,3-thiazolidin-3-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone

[2-(5-bromo-2-methoxyphenyl)-1,3-thiazolidin-3-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone (PubChem CID 122330163) has the molecular formula C18H19BrN2O3S and a molecular weight of 423.33 g/mol. Its IUPAC name is [2-(5-bromo-2-methoxyphenyl)-1,3-thiazolidin-3-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone.

Molecular Properties

Compound Name[2-(5-bromo-2-methoxyphenyl)-1,3-thiazolidin-3-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
PubChem CID122330163
Molecular FormulaC18H19BrN2O3S
Molecular Weight423.33 g/mol
Exact Mass422.03
IUPAC Name[2-(5-bromo-2-methoxyphenyl)-1,3-thiazolidin-3-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
SMILESCOc1ccc(Br)cc1C1SCCN1C(=O)c1noc2c1CCCC2
InChIInChI=1S/C18H19BrN2O3S/c1-23-14-7-6-11(19)10-13(14)18-21(8-9-25-18)17(22)16-12-4-2-3-5-15(12)24-20-16/h6-7,10,18H,2-5,8-9H2,1H3
InChIKeyUIFNGSUMOLODBF-UHFFFAOYSA-N
XLogP4.21
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.33
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(5-bromo-2-methoxyphenyl)-1,3-thiazolidin-3-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone?
The IUPAC name of [2-(5-bromo-2-methoxyphenyl)-1,3-thiazolidin-3-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone (CID 122330163) is [2-(5-bromo-2-methoxyphenyl)-1,3-thiazolidin-3-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone.
What is the SMILES notation for [2-(5-bromo-2-methoxyphenyl)-1,3-thiazolidin-3-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone?
The canonical SMILES for [2-(5-bromo-2-methoxyphenyl)-1,3-thiazolidin-3-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone is COc1ccc(Br)cc1C1SCCN1C(=O)c1noc2c1CCCC2.
What is the InChIKey of [2-(5-bromo-2-methoxyphenyl)-1,3-thiazolidin-3-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone?
The InChIKey is UIFNGSUMOLODBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O3S/c1-23-14-7-6-11(19)10-13(14)18-21(8-9-25-18)17(22)16-12-4-2-3-5-15(12)24-20-16/h6-7,10,18H,2-5,8-9H2,1H3.
What are the key properties of [2-(5-bromo-2-methoxyphenyl)-1,3-thiazolidin-3-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone?
[2-(5-bromo-2-methoxyphenyl)-1,3-thiazolidin-3-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone has a molecular weight of 423.33 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-bromo-2-methoxyphenyl)-1,3-thiazolidin-3-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone is sourced from PubChem (CID 122330163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).