[2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidin-3-yl]-(oxan-4-yl)methanone

C16H20BrNO3S — CID 122329907

IUPAC[2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidin-3-yl]-(oxan-4-yl)methanone
SMILESCOc1ccc(C2SCCN2C(=O)C2CCOCC2)cc1Br
InChIInChI=1S/C16H20BrNO3S/c1-20-14-3-2-12(10-13(14)17)16-18(6-9-22-16)15(19)11-4-7-21-8-5-11/h2-3,10-11,16H,4-9H2,1H3
InChIKeyRCAQRCVZPBASCR-UHFFFAOYSA-N
MW386.31 g/mol
LogP3.46
Rot. Bonds3

About [2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidin-3-yl]-(oxan-4-yl)methanone

[2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidin-3-yl]-(oxan-4-yl)methanone (PubChem CID 122329907) has the molecular formula C16H20BrNO3S and a molecular weight of 386.31 g/mol. Its IUPAC name is [2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidin-3-yl]-(oxan-4-yl)methanone.

Molecular Properties

Compound Name[2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidin-3-yl]-(oxan-4-yl)methanone
PubChem CID122329907
Molecular FormulaC16H20BrNO3S
Molecular Weight386.31 g/mol
Exact Mass385.03
IUPAC Name[2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidin-3-yl]-(oxan-4-yl)methanone
SMILESCOc1ccc(C2SCCN2C(=O)C2CCOCC2)cc1Br
InChIInChI=1S/C16H20BrNO3S/c1-20-14-3-2-12(10-13(14)17)16-18(6-9-22-16)15(19)11-4-7-21-8-5-11/h2-3,10-11,16H,4-9H2,1H3
InChIKeyRCAQRCVZPBASCR-UHFFFAOYSA-N
XLogP3.46
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.31
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidin-3-yl]-(oxan-4-yl)methanone?
The IUPAC name of [2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidin-3-yl]-(oxan-4-yl)methanone (CID 122329907) is [2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidin-3-yl]-(oxan-4-yl)methanone.
What is the SMILES notation for [2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidin-3-yl]-(oxan-4-yl)methanone?
The canonical SMILES for [2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidin-3-yl]-(oxan-4-yl)methanone is COc1ccc(C2SCCN2C(=O)C2CCOCC2)cc1Br.
What is the InChIKey of [2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidin-3-yl]-(oxan-4-yl)methanone?
The InChIKey is RCAQRCVZPBASCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO3S/c1-20-14-3-2-12(10-13(14)17)16-18(6-9-22-16)15(19)11-4-7-21-8-5-11/h2-3,10-11,16H,4-9H2,1H3.
What are the key properties of [2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidin-3-yl]-(oxan-4-yl)methanone?
[2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidin-3-yl]-(oxan-4-yl)methanone has a molecular weight of 386.31 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidin-3-yl]-(oxan-4-yl)methanone is sourced from PubChem (CID 122329907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).