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

C14H18ClNO3S — CID 42781087

IUPAC2-chloro-1-[2-(3,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]propan-1-one
SMILESCOc1cc(OC)cc(C2SCCN2C(=O)C(C)Cl)c1
InChIInChI=1S/C14H18ClNO3S/c1-9(15)13(17)16-4-5-20-14(16)10-6-11(18-2)8-12(7-10)19-3/h6-9,14H,4-5H2,1-3H3
InChIKeyUPBIANQLFYTKHY-UHFFFAOYSA-N
MW315.82 g/mol
LogP2.91
Rot. Bonds4

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

2-chloro-1-[2-(3,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]propan-1-one (PubChem CID 42781087) has the molecular formula C14H18ClNO3S and a molecular weight of 315.82 g/mol. Its IUPAC name is 2-chloro-1-[2-(3,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]propan-1-one.

Molecular Properties

Compound Name2-chloro-1-[2-(3,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]propan-1-one
PubChem CID42781087
Molecular FormulaC14H18ClNO3S
Molecular Weight315.82 g/mol
Exact Mass315.07
IUPAC Name2-chloro-1-[2-(3,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]propan-1-one
SMILESCOc1cc(OC)cc(C2SCCN2C(=O)C(C)Cl)c1
InChIInChI=1S/C14H18ClNO3S/c1-9(15)13(17)16-4-5-20-14(16)10-6-11(18-2)8-12(7-10)19-3/h6-9,14H,4-5H2,1-3H3
InChIKeyUPBIANQLFYTKHY-UHFFFAOYSA-N
XLogP2.91
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.82
LogP ≤ 52.91
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

(2R)-1-[(2S)-2-(3,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]-2-ethylhexan-1-one
CID 7398758
(3R)-1-[(2S)-2-(3,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]-3,5,5-trimethylhexan-1-one
CID 1024514
(2R)-1-[(2S)-2-(3,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]-2-phenylbutan-1-one
CID 1024533
2-(3,5-dimethoxyphenyl)-N-(4-methoxyphenyl)-1,3-thiazolidine-3-carboxamide
CID 3440712
(2,6-dimethoxyphenyl)-[2-(3,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]methanone
CID 42781086
(2R)-2-(3,5-dimethoxyphenyl)-N-phenyl-1,3-thiazolidine-3-carboxamide
CID 816356
(2R)-N-(2,6-dichlorophenyl)-2-(3,5-dimethoxyphenyl)-1,3-thiazolidine-3-carboxamide
CID 1025688
1-[(2R)-2-(3,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]-2-phenoxyethanone
CID 1024512
(2S)-N-(2,4-dimethoxyphenyl)-2-(3,5-dimethoxyphenyl)-1,3-thiazolidine-3-carboxamide
CID 1025612
[(2S)-2-(3,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 1024614
[2-(3,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]-(4-nitrophenyl)methanone
CID 3257752
(2S)-2-(3,5-dimethoxyphenyl)-N-(3,4-dimethylphenyl)-1,3-thiazolidine-3-carboxamide
CID 1025660

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[2-(3,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]propan-1-one?
The IUPAC name of 2-chloro-1-[2-(3,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]propan-1-one (CID 42781087) is 2-chloro-1-[2-(3,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]propan-1-one.
What is the SMILES notation for 2-chloro-1-[2-(3,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]propan-1-one?
The canonical SMILES for 2-chloro-1-[2-(3,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]propan-1-one is COc1cc(OC)cc(C2SCCN2C(=O)C(C)Cl)c1.
What is the InChIKey of 2-chloro-1-[2-(3,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]propan-1-one?
The InChIKey is UPBIANQLFYTKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3S/c1-9(15)13(17)16-4-5-20-14(16)10-6-11(18-2)8-12(7-10)19-3/h6-9,14H,4-5H2,1-3H3.
What are the key properties of 2-chloro-1-[2-(3,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]propan-1-one?
2-chloro-1-[2-(3,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]propan-1-one has a molecular weight of 315.82 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[2-(3,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]propan-1-one is sourced from PubChem (CID 42781087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).