(3S)-1-[(2R)-2-(2,4-dichlorophenyl)-1,3-thiazolidin-3-yl]-3,5,5-trimethylhexan-1-one

C18H25Cl2NOS — CID 7396917

IUPAC(3S)-1-[(2R)-2-(2,4-dichlorophenyl)-1,3-thiazolidin-3-yl]-3,5,5-trimethylhexan-1-one
SMILESC[C@H](CC(=O)N1CCS[C@@H]1c1ccc(Cl)cc1Cl)CC(C)(C)C
InChIInChI=1S/C18H25Cl2NOS/c1-12(11-18(2,3)4)9-16(22)21-7-8-23-17(21)14-6-5-13(19)10-15(14)20/h5-6,10,12,17H,7-9,11H2,1-4H3/t12-,17-/m1/s1
InChIKeyCIMKEAXTQQJHFP-SJKOYZFVSA-N
MW374.38 g/mol
LogP6.03
Rot. Bonds4

About (3S)-1-[(2R)-2-(2,4-dichlorophenyl)-1,3-thiazolidin-3-yl]-3,5,5-trimethylhexan-1-one

(3S)-1-[(2R)-2-(2,4-dichlorophenyl)-1,3-thiazolidin-3-yl]-3,5,5-trimethylhexan-1-one (PubChem CID 7396917) has the molecular formula C18H25Cl2NOS and a molecular weight of 374.38 g/mol. Its IUPAC name is (3S)-1-[(2R)-2-(2,4-dichlorophenyl)-1,3-thiazolidin-3-yl]-3,5,5-trimethylhexan-1-one.

Molecular Properties

Compound Name(3S)-1-[(2R)-2-(2,4-dichlorophenyl)-1,3-thiazolidin-3-yl]-3,5,5-trimethylhexan-1-one
PubChem CID7396917
Molecular FormulaC18H25Cl2NOS
Molecular Weight374.38 g/mol
Exact Mass373.10
IUPAC Name(3S)-1-[(2R)-2-(2,4-dichlorophenyl)-1,3-thiazolidin-3-yl]-3,5,5-trimethylhexan-1-one
SMILESC[C@H](CC(=O)N1CCS[C@@H]1c1ccc(Cl)cc1Cl)CC(C)(C)C
InChIInChI=1S/C18H25Cl2NOS/c1-12(11-18(2,3)4)9-16(22)21-7-8-23-17(21)14-6-5-13(19)10-15(14)20/h5-6,10,12,17H,7-9,11H2,1-4H3/t12-,17-/m1/s1
InChIKeyCIMKEAXTQQJHFP-SJKOYZFVSA-N
XLogP6.03
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.38
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(2,4-dichlorophenyl)-1,3-thiazolidin-3-yl]-2-methoxyethanone
CID 4127667
(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
(3R)-1-[(2R)-2-(2,3-dimethoxyphenyl)-1,3-thiazolidin-3-yl]-3,5,5-trimethylhexan-1-one
CID 7249402
3,5,5-trimethyl-1-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-3-yl]hexan-1-one
CID 4258928
(3R)-1-[(2S)-2-(3,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]-3,5,5-trimethylhexan-1-one
CID 1024514
1-[2-(2,4-dichlorophenyl)-1,3-thiazolidin-3-yl]-3-phenylpropan-1-one
CID 4601348
1-[2-(2,4-dichlorophenyl)-1,3-thiazolidin-3-yl]-2-(2,4-difluorophenyl)ethanone
CID 122331063
3-(3-chloro-4-fluorophenyl)-1-[2-(2,4-dichlorophenyl)-1,3-thiazolidin-3-yl]propan-1-one
CID 122331128
[2-(2,4-dichlorophenyl)-1,3-thiazolidin-3-yl]-(3,5-dimethylphenyl)methanone
CID 122330981
2-(2,4-dichlorophenyl)-N-[2,6-di(propan-2-yl)phenyl]-1,3-thiazolidine-3-carboxamide
CID 3418424
1-[2-(2,4-dichlorophenyl)-1,3-thiazolidin-3-yl]-2-phenylbutan-1-one
CID 5226624

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2R)-2-(2,4-dichlorophenyl)-1,3-thiazolidin-3-yl]-3,5,5-trimethylhexan-1-one?
The IUPAC name of (3S)-1-[(2R)-2-(2,4-dichlorophenyl)-1,3-thiazolidin-3-yl]-3,5,5-trimethylhexan-1-one (CID 7396917) is (3S)-1-[(2R)-2-(2,4-dichlorophenyl)-1,3-thiazolidin-3-yl]-3,5,5-trimethylhexan-1-one.
What is the SMILES notation for (3S)-1-[(2R)-2-(2,4-dichlorophenyl)-1,3-thiazolidin-3-yl]-3,5,5-trimethylhexan-1-one?
The canonical SMILES for (3S)-1-[(2R)-2-(2,4-dichlorophenyl)-1,3-thiazolidin-3-yl]-3,5,5-trimethylhexan-1-one is C[C@H](CC(=O)N1CCS[C@@H]1c1ccc(Cl)cc1Cl)CC(C)(C)C.
What is the InChIKey of (3S)-1-[(2R)-2-(2,4-dichlorophenyl)-1,3-thiazolidin-3-yl]-3,5,5-trimethylhexan-1-one?
The InChIKey is CIMKEAXTQQJHFP-SJKOYZFVSA-N. The full InChI is InChI=1S/C18H25Cl2NOS/c1-12(11-18(2,3)4)9-16(22)21-7-8-23-17(21)14-6-5-13(19)10-15(14)20/h5-6,10,12,17H,7-9,11H2,1-4H3/t12-,17-/m1/s1.
What are the key properties of (3S)-1-[(2R)-2-(2,4-dichlorophenyl)-1,3-thiazolidin-3-yl]-3,5,5-trimethylhexan-1-one?
(3S)-1-[(2R)-2-(2,4-dichlorophenyl)-1,3-thiazolidin-3-yl]-3,5,5-trimethylhexan-1-one has a molecular weight of 374.38 g/mol, XLogP of 6.03, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2R)-2-(2,4-dichlorophenyl)-1,3-thiazolidin-3-yl]-3,5,5-trimethylhexan-1-one is sourced from PubChem (CID 7396917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).