3-chloro-1-[2-(2,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]-2,2-dimethylpropan-1-one

C16H22ClNO3S — CID 3422650

IUPAC3-chloro-1-[2-(2,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]-2,2-dimethylpropan-1-one
SMILESCOc1ccc(OC)c(C2SCCN2C(=O)C(C)(C)CCl)c1
InChIInChI=1S/C16H22ClNO3S/c1-16(2,10-17)15(19)18-7-8-22-14(18)12-9-11(20-3)5-6-13(12)21-4/h5-6,9,14H,7-8,10H2,1-4H3
InChIKeyIVNZMIQGUWSSBB-UHFFFAOYSA-N
MW343.88 g/mol
LogP3.54
Rot. Bonds5

About 3-chloro-1-[2-(2,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]-2,2-dimethylpropan-1-one

3-chloro-1-[2-(2,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]-2,2-dimethylpropan-1-one (PubChem CID 3422650) has the molecular formula C16H22ClNO3S and a molecular weight of 343.88 g/mol. Its IUPAC name is 3-chloro-1-[2-(2,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name3-chloro-1-[2-(2,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]-2,2-dimethylpropan-1-one
PubChem CID3422650
Molecular FormulaC16H22ClNO3S
Molecular Weight343.88 g/mol
Exact Mass343.10
IUPAC Name3-chloro-1-[2-(2,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]-2,2-dimethylpropan-1-one
SMILESCOc1ccc(OC)c(C2SCCN2C(=O)C(C)(C)CCl)c1
InChIInChI=1S/C16H22ClNO3S/c1-16(2,10-17)15(19)18-7-8-22-14(18)12-9-11(20-3)5-6-13(12)21-4/h5-6,9,14H,7-8,10H2,1-4H3
InChIKeyIVNZMIQGUWSSBB-UHFFFAOYSA-N
XLogP3.54
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.88
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[(2R)-2-(2,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]butan-1-one
CID 7262533
[2-(2,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]-(4-ethylphenyl)methanone
CID 3343398
1-adamantyl-[2-(2,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]methanone
CID 42781031
[(2R)-2-(2,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]-(3-methoxyphenyl)methanone
CID 7288628
2-(2,5-dimethoxyphenyl)-N-phenyl-1,3-thiazolidine-3-carboxamide
CID 3309757
[2-(2,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]-(4-iodophenyl)methanone
CID 122330377
1-[2-(2,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]-2-(1,2,4-triazol-1-yl)ethanone
CID 122330320
(2R)-N-(2,6-dichlorophenyl)-2-(2,5-dimethoxyphenyl)-1,3-thiazolidine-3-carboxamide
CID 7415606
1-[(2R)-2-(2,4-dimethoxyphenyl)-1,3-thiazolidin-3-yl]-3,3-dimethylbutan-1-one
CID 7413566
2,2-dimethyl-1-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]propan-1-one
CID 122330561
[2-(2,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]-(oxolan-3-yl)methanone
CID 122330289
2-(4-chlorophenoxy)-2-methyl-1-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]propan-1-one
CID 122330618

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[2-(2,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 3-chloro-1-[2-(2,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]-2,2-dimethylpropan-1-one (CID 3422650) is 3-chloro-1-[2-(2,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 3-chloro-1-[2-(2,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 3-chloro-1-[2-(2,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]-2,2-dimethylpropan-1-one is COc1ccc(OC)c(C2SCCN2C(=O)C(C)(C)CCl)c1.
What is the InChIKey of 3-chloro-1-[2-(2,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]-2,2-dimethylpropan-1-one?
The InChIKey is IVNZMIQGUWSSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO3S/c1-16(2,10-17)15(19)18-7-8-22-14(18)12-9-11(20-3)5-6-13(12)21-4/h5-6,9,14H,7-8,10H2,1-4H3.
What are the key properties of 3-chloro-1-[2-(2,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]-2,2-dimethylpropan-1-one?
3-chloro-1-[2-(2,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]-2,2-dimethylpropan-1-one has a molecular weight of 343.88 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[2-(2,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 3422650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).