1-[2-(5-bromo-2-methoxyphenyl)-1,3-thiazolidin-3-yl]-3-cyclohexylpropan-1-one

C19H26BrNO2S — CID 122330021

IUPAC1-[2-(5-bromo-2-methoxyphenyl)-1,3-thiazolidin-3-yl]-3-cyclohexylpropan-1-one
SMILESCOc1ccc(Br)cc1C1SCCN1C(=O)CCC1CCCCC1
InChIInChI=1S/C19H26BrNO2S/c1-23-17-9-8-15(20)13-16(17)19-21(11-12-24-19)18(22)10-7-14-5-3-2-4-6-14/h8-9,13-14,19H,2-7,10-12H2,1H3
InChIKeyRXGJYVNXLNXKCS-UHFFFAOYSA-N
MW412.39 g/mol
LogP5.39
Rot. Bonds5

About 1-[2-(5-bromo-2-methoxyphenyl)-1,3-thiazolidin-3-yl]-3-cyclohexylpropan-1-one

1-[2-(5-bromo-2-methoxyphenyl)-1,3-thiazolidin-3-yl]-3-cyclohexylpropan-1-one (PubChem CID 122330021) has the molecular formula C19H26BrNO2S and a molecular weight of 412.39 g/mol. Its IUPAC name is 1-[2-(5-bromo-2-methoxyphenyl)-1,3-thiazolidin-3-yl]-3-cyclohexylpropan-1-one.

Molecular Properties

Compound Name1-[2-(5-bromo-2-methoxyphenyl)-1,3-thiazolidin-3-yl]-3-cyclohexylpropan-1-one
PubChem CID122330021
Molecular FormulaC19H26BrNO2S
Molecular Weight412.39 g/mol
Exact Mass411.09
IUPAC Name1-[2-(5-bromo-2-methoxyphenyl)-1,3-thiazolidin-3-yl]-3-cyclohexylpropan-1-one
SMILESCOc1ccc(Br)cc1C1SCCN1C(=O)CCC1CCCCC1
InChIInChI=1S/C19H26BrNO2S/c1-23-17-9-8-15(20)13-16(17)19-21(11-12-24-19)18(22)10-7-14-5-3-2-4-6-14/h8-9,13-14,19H,2-7,10-12H2,1H3
InChIKeyRXGJYVNXLNXKCS-UHFFFAOYSA-N
XLogP5.39
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.39
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,3aR,7aR)-2-benzyl-3-(5-bromo-2-methoxyphenyl)-7a-methyl-3,3a,6,7-tetrahydroisoindol-1-one
CID 16060470
5-[(5-Bromo-2-methoxyphenyl)methyl]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 56965928
1-[4-(5-Bromo-2-methoxy-benzyl)-piperazin-1-yl]-2-phenyl-ethanone
CID 9549547
(Z)-5-(5-bromo-2-methoxybenzylidene)-3-(4-methylbenzyl)thiazolidine-2,4-dione
CID 11509958
N-[(5-Bromo-2-methoxyphenyl)methyl]-3-{[(4-methylphenyl)methyl]sulfanyl}propanamide
CID 4086405
(3R,3aS,7R,7aS)-2-benzyl-3-(5-bromo-2-methoxyphenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
CID 16746428
N-[(5-bromo-2-methoxyphenyl)methyl]-N-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide
CID 25163772
(2R)-2-(3-bromo-4-fluorophenyl)-3-[(2,5-dimethoxyphenyl)methyl]-1,3-thiazolidin-4-one
CID 44589285
2-benzyl-3-(5-bromo-2-methoxyphenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
CID 24868059
1-[4-[(5-Bromo-2-methoxyphenyl)methyl]piperazin-1-yl]-2-phenylethanone
CID 1126128
2-(5-Bromo-2-methoxyphenyl)-1-pyrrolidin-1-ylethanone
CID 71929550
3-(5-Bromo-2-methoxyphenyl)-1-thiomorpholin-4-ylpropan-1-one
CID 72005510

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-bromo-2-methoxyphenyl)-1,3-thiazolidin-3-yl]-3-cyclohexylpropan-1-one?
The IUPAC name of 1-[2-(5-bromo-2-methoxyphenyl)-1,3-thiazolidin-3-yl]-3-cyclohexylpropan-1-one (CID 122330021) is 1-[2-(5-bromo-2-methoxyphenyl)-1,3-thiazolidin-3-yl]-3-cyclohexylpropan-1-one.
What is the SMILES notation for 1-[2-(5-bromo-2-methoxyphenyl)-1,3-thiazolidin-3-yl]-3-cyclohexylpropan-1-one?
The canonical SMILES for 1-[2-(5-bromo-2-methoxyphenyl)-1,3-thiazolidin-3-yl]-3-cyclohexylpropan-1-one is COc1ccc(Br)cc1C1SCCN1C(=O)CCC1CCCCC1.
What is the InChIKey of 1-[2-(5-bromo-2-methoxyphenyl)-1,3-thiazolidin-3-yl]-3-cyclohexylpropan-1-one?
The InChIKey is RXGJYVNXLNXKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BrNO2S/c1-23-17-9-8-15(20)13-16(17)19-21(11-12-24-19)18(22)10-7-14-5-3-2-4-6-14/h8-9,13-14,19H,2-7,10-12H2,1H3.
What are the key properties of 1-[2-(5-bromo-2-methoxyphenyl)-1,3-thiazolidin-3-yl]-3-cyclohexylpropan-1-one?
1-[2-(5-bromo-2-methoxyphenyl)-1,3-thiazolidin-3-yl]-3-cyclohexylpropan-1-one has a molecular weight of 412.39 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-bromo-2-methoxyphenyl)-1,3-thiazolidin-3-yl]-3-cyclohexylpropan-1-one is sourced from PubChem (CID 122330021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).