(2S)-2-chloro-2-phenyl-1-[(2S)-2-(4-propan-2-ylphenyl)-1,3-thiazolidin-3-yl]ethanone

C20H22ClNOS — CID 1024855

IUPAC(2S)-2-chloro-2-phenyl-1-[(2S)-2-(4-propan-2-ylphenyl)-1,3-thiazolidin-3-yl]ethanone
SMILESCC(C)c1ccc([C@@H]2SCCN2C(=O)[C@@H](Cl)c2ccccc2)cc1
InChIInChI=1S/C20H22ClNOS/c1-14(2)15-8-10-17(11-9-15)20-22(12-13-24-20)19(23)18(21)16-6-4-3-5-7-16/h3-11,14,18,20H,12-13H2,1-2H3/t18-,20-/m0/s1
InChIKeyHXXLUNGLPSTCFM-ICSRJNTNSA-N
MW359.92 g/mol
LogP5.36
Rot. Bonds4

About (2S)-2-chloro-2-phenyl-1-[(2S)-2-(4-propan-2-ylphenyl)-1,3-thiazolidin-3-yl]ethanone

(2S)-2-chloro-2-phenyl-1-[(2S)-2-(4-propan-2-ylphenyl)-1,3-thiazolidin-3-yl]ethanone (PubChem CID 1024855) has the molecular formula C20H22ClNOS and a molecular weight of 359.92 g/mol. Its IUPAC name is (2S)-2-chloro-2-phenyl-1-[(2S)-2-(4-propan-2-ylphenyl)-1,3-thiazolidin-3-yl]ethanone.

Molecular Properties

Compound Name(2S)-2-chloro-2-phenyl-1-[(2S)-2-(4-propan-2-ylphenyl)-1,3-thiazolidin-3-yl]ethanone
PubChem CID1024855
Molecular FormulaC20H22ClNOS
Molecular Weight359.92 g/mol
Exact Mass359.11
IUPAC Name(2S)-2-chloro-2-phenyl-1-[(2S)-2-(4-propan-2-ylphenyl)-1,3-thiazolidin-3-yl]ethanone
SMILESCC(C)c1ccc([C@@H]2SCCN2C(=O)[C@@H](Cl)c2ccccc2)cc1
InChIInChI=1S/C20H22ClNOS/c1-14(2)15-8-10-17(11-9-15)20-22(12-13-24-20)19(23)18(21)16-6-4-3-5-7-16/h3-11,14,18,20H,12-13H2,1-2H3/t18-,20-/m0/s1
InChIKeyHXXLUNGLPSTCFM-ICSRJNTNSA-N
XLogP5.36
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.92
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2-dichloro-1-[(2S)-2-(4-propan-2-ylphenyl)-1,3-thiazolidin-3-yl]ethanone
CID 816075
(2R)-2-chloro-1-[(2R)-2-(5-methylthiophen-2-yl)-1,3-thiazolidin-3-yl]-2-phenylethanone
CID 7225825
(2R)-2-chloro-1-[(2R)-2-(2,4-dimethylphenyl)-1,3-thiazolidin-3-yl]-2-phenylethanone
CID 816020
2-phenyl-1-(2-phenyl-1,3-thiazolidin-3-yl)butan-1-one
CID 122329135
[2-(4-propan-2-ylphenyl)-1,3-thiazolidin-3-yl]-thiophen-2-ylmethanone
CID 42781134
(2R)-N-(2-bromophenyl)-2-(4-propan-2-ylphenyl)-1,3-thiazolidine-3-carboxamide
CID 1025816
(3R)-3,5,5-trimethyl-1-[(2S)-2-(4-propan-2-ylphenyl)-1,3-thiazolidin-3-yl]hexan-1-one
CID 816120
(3S)-3,5,5-trimethyl-1-[(2R)-2-(4-propan-2-ylphenyl)-1,3-thiazolidin-3-yl]hexan-1-one
CID 816119
N-[2,6-di(propan-2-yl)phenyl]-2-(4-propan-2-ylphenyl)-1,3-thiazolidine-3-carboxamide
CID 5077872
2-phenoxy-1-(2-phenyl-1,3-thiazolidin-3-yl)propan-1-one
CID 122329128
(4-methoxyphenyl)-[2-(4-propan-2-ylphenyl)-1,3-thiazolidin-3-yl]methanone
CID 4047781
2-(4-tert-butylphenyl)-N-(4-propan-2-ylphenyl)-1,3-thiazolidine-3-carboxamide
CID 5220921

Frequently Asked Questions

What is the IUPAC name of (2S)-2-chloro-2-phenyl-1-[(2S)-2-(4-propan-2-ylphenyl)-1,3-thiazolidin-3-yl]ethanone?
The IUPAC name of (2S)-2-chloro-2-phenyl-1-[(2S)-2-(4-propan-2-ylphenyl)-1,3-thiazolidin-3-yl]ethanone (CID 1024855) is (2S)-2-chloro-2-phenyl-1-[(2S)-2-(4-propan-2-ylphenyl)-1,3-thiazolidin-3-yl]ethanone.
What is the SMILES notation for (2S)-2-chloro-2-phenyl-1-[(2S)-2-(4-propan-2-ylphenyl)-1,3-thiazolidin-3-yl]ethanone?
The canonical SMILES for (2S)-2-chloro-2-phenyl-1-[(2S)-2-(4-propan-2-ylphenyl)-1,3-thiazolidin-3-yl]ethanone is CC(C)c1ccc([C@@H]2SCCN2C(=O)[C@@H](Cl)c2ccccc2)cc1.
What is the InChIKey of (2S)-2-chloro-2-phenyl-1-[(2S)-2-(4-propan-2-ylphenyl)-1,3-thiazolidin-3-yl]ethanone?
The InChIKey is HXXLUNGLPSTCFM-ICSRJNTNSA-N. The full InChI is InChI=1S/C20H22ClNOS/c1-14(2)15-8-10-17(11-9-15)20-22(12-13-24-20)19(23)18(21)16-6-4-3-5-7-16/h3-11,14,18,20H,12-13H2,1-2H3/t18-,20-/m0/s1.
What are the key properties of (2S)-2-chloro-2-phenyl-1-[(2S)-2-(4-propan-2-ylphenyl)-1,3-thiazolidin-3-yl]ethanone?
(2S)-2-chloro-2-phenyl-1-[(2S)-2-(4-propan-2-ylphenyl)-1,3-thiazolidin-3-yl]ethanone has a molecular weight of 359.92 g/mol, XLogP of 5.36, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-chloro-2-phenyl-1-[(2S)-2-(4-propan-2-ylphenyl)-1,3-thiazolidin-3-yl]ethanone is sourced from PubChem (CID 1024855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).