3-[(3,5-dimethoxyphenyl)methyl]-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,3-thiazolidin-4-one

C22H27NO4S — CID 3364686

IUPAC3-[(3,5-dimethoxyphenyl)methyl]-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,3-thiazolidin-4-one
SMILESCOc1cc(CN2C(=O)CSC2c2ccc(OC(C)(C)C)cc2)cc(OC)c1
InChIInChI=1S/C22H27NO4S/c1-22(2,3)27-17-8-6-16(7-9-17)21-23(20(24)14-28-21)13-15-10-18(25-4)12-19(11-15)26-5/h6-12,21H,13-14H2,1-5H3
InChIKeyCQUKVUVHARLELR-UHFFFAOYSA-N
MW401.53 g/mol
LogP4.66
Rot. Bonds6

About 3-[(3,5-dimethoxyphenyl)methyl]-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,3-thiazolidin-4-one

3-[(3,5-dimethoxyphenyl)methyl]-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,3-thiazolidin-4-one (PubChem CID 3364686) has the molecular formula C22H27NO4S and a molecular weight of 401.53 g/mol. Its IUPAC name is 3-[(3,5-dimethoxyphenyl)methyl]-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-[(3,5-dimethoxyphenyl)methyl]-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,3-thiazolidin-4-one
PubChem CID3364686
Molecular FormulaC22H27NO4S
Molecular Weight401.53 g/mol
Exact Mass401.17
IUPAC Name3-[(3,5-dimethoxyphenyl)methyl]-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,3-thiazolidin-4-one
SMILESCOc1cc(CN2C(=O)CSC2c2ccc(OC(C)(C)C)cc2)cc(OC)c1
InChIInChI=1S/C22H27NO4S/c1-22(2,3)27-17-8-6-16(7-9-17)21-23(20(24)14-28-21)13-15-10-18(25-4)12-19(11-15)26-5/h6-12,21H,13-14H2,1-5H3
InChIKeyCQUKVUVHARLELR-UHFFFAOYSA-N
XLogP4.66
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethoxyphenyl)methyl]-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,3-thiazolidin-4-one?
The IUPAC name of 3-[(3,5-dimethoxyphenyl)methyl]-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,3-thiazolidin-4-one (CID 3364686) is 3-[(3,5-dimethoxyphenyl)methyl]-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-[(3,5-dimethoxyphenyl)methyl]-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,3-thiazolidin-4-one?
The canonical SMILES for 3-[(3,5-dimethoxyphenyl)methyl]-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,3-thiazolidin-4-one is COc1cc(CN2C(=O)CSC2c2ccc(OC(C)(C)C)cc2)cc(OC)c1.
What is the InChIKey of 3-[(3,5-dimethoxyphenyl)methyl]-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,3-thiazolidin-4-one?
The InChIKey is CQUKVUVHARLELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4S/c1-22(2,3)27-17-8-6-16(7-9-17)21-23(20(24)14-28-21)13-15-10-18(25-4)12-19(11-15)26-5/h6-12,21H,13-14H2,1-5H3.
What are the key properties of 3-[(3,5-dimethoxyphenyl)methyl]-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,3-thiazolidin-4-one?
3-[(3,5-dimethoxyphenyl)methyl]-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,3-thiazolidin-4-one has a molecular weight of 401.53 g/mol, XLogP of 4.66, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethoxyphenyl)methyl]-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 3364686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).