2-(6-bromo-1,3-benzodioxol-5-yl)-3-cyclohexyl-1,3-thiazolidin-4-one

C16H18BrNO3S — CID 4194189

IUPAC2-(6-bromo-1,3-benzodioxol-5-yl)-3-cyclohexyl-1,3-thiazolidin-4-one
SMILESO=C1CSC(c2cc3c(cc2Br)OCO3)N1C1CCCCC1
InChIInChI=1S/C16H18BrNO3S/c17-12-7-14-13(20-9-21-14)6-11(12)16-18(15(19)8-22-16)10-4-2-1-3-5-10/h6-7,10,16H,1-5,8-9H2
InChIKeyAYKYBUVSOZNYQW-UHFFFAOYSA-N
MW384.30 g/mol
LogP4.08
Rot. Bonds2

About 2-(6-bromo-1,3-benzodioxol-5-yl)-3-cyclohexyl-1,3-thiazolidin-4-one

2-(6-bromo-1,3-benzodioxol-5-yl)-3-cyclohexyl-1,3-thiazolidin-4-one (PubChem CID 4194189) has the molecular formula C16H18BrNO3S and a molecular weight of 384.30 g/mol. Its IUPAC name is 2-(6-bromo-1,3-benzodioxol-5-yl)-3-cyclohexyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-(6-bromo-1,3-benzodioxol-5-yl)-3-cyclohexyl-1,3-thiazolidin-4-one
PubChem CID4194189
Molecular FormulaC16H18BrNO3S
Molecular Weight384.30 g/mol
Exact Mass383.02
IUPAC Name2-(6-bromo-1,3-benzodioxol-5-yl)-3-cyclohexyl-1,3-thiazolidin-4-one
SMILESO=C1CSC(c2cc3c(cc2Br)OCO3)N1C1CCCCC1
InChIInChI=1S/C16H18BrNO3S/c17-12-7-14-13(20-9-21-14)6-11(12)16-18(15(19)8-22-16)10-4-2-1-3-5-10/h6-7,10,16H,1-5,8-9H2
InChIKeyAYKYBUVSOZNYQW-UHFFFAOYSA-N
XLogP4.08
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.30
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-1,3-benzodioxol-5-yl)-3-cyclohexyl-1,3-thiazolidin-4-one?
The IUPAC name of 2-(6-bromo-1,3-benzodioxol-5-yl)-3-cyclohexyl-1,3-thiazolidin-4-one (CID 4194189) is 2-(6-bromo-1,3-benzodioxol-5-yl)-3-cyclohexyl-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-(6-bromo-1,3-benzodioxol-5-yl)-3-cyclohexyl-1,3-thiazolidin-4-one?
The canonical SMILES for 2-(6-bromo-1,3-benzodioxol-5-yl)-3-cyclohexyl-1,3-thiazolidin-4-one is O=C1CSC(c2cc3c(cc2Br)OCO3)N1C1CCCCC1.
What is the InChIKey of 2-(6-bromo-1,3-benzodioxol-5-yl)-3-cyclohexyl-1,3-thiazolidin-4-one?
The InChIKey is AYKYBUVSOZNYQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO3S/c17-12-7-14-13(20-9-21-14)6-11(12)16-18(15(19)8-22-16)10-4-2-1-3-5-10/h6-7,10,16H,1-5,8-9H2.
What are the key properties of 2-(6-bromo-1,3-benzodioxol-5-yl)-3-cyclohexyl-1,3-thiazolidin-4-one?
2-(6-bromo-1,3-benzodioxol-5-yl)-3-cyclohexyl-1,3-thiazolidin-4-one has a molecular weight of 384.30 g/mol, XLogP of 4.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-1,3-benzodioxol-5-yl)-3-cyclohexyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 4194189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).