(3S)-3,5,5-trimethyl-1-[(2R)-2-(4-propan-2-ylphenyl)-1,3-thiazolidin-3-yl]hexan-1-one

C21H33NOS — CID 816119

IUPAC(3S)-3,5,5-trimethyl-1-[(2R)-2-(4-propan-2-ylphenyl)-1,3-thiazolidin-3-yl]hexan-1-one
SMILESCC(C)c1ccc([C@H]2SCCN2C(=O)C[C@@H](C)CC(C)(C)C)cc1
InChIInChI=1S/C21H33NOS/c1-15(2)17-7-9-18(10-8-17)20-22(11-12-24-20)19(23)13-16(3)14-21(4,5)6/h7-10,15-16,20H,11-14H2,1-6H3/t16-,20-/m1/s1
InChIKeyPSMJXXZQRDVGAZ-OXQOHEQNSA-N
MW347.57 g/mol
LogP5.85
Rot. Bonds5

About (3S)-3,5,5-trimethyl-1-[(2R)-2-(4-propan-2-ylphenyl)-1,3-thiazolidin-3-yl]hexan-1-one

(3S)-3,5,5-trimethyl-1-[(2R)-2-(4-propan-2-ylphenyl)-1,3-thiazolidin-3-yl]hexan-1-one (PubChem CID 816119) has the molecular formula C21H33NOS and a molecular weight of 347.57 g/mol. Its IUPAC name is (3S)-3,5,5-trimethyl-1-[(2R)-2-(4-propan-2-ylphenyl)-1,3-thiazolidin-3-yl]hexan-1-one.

Molecular Properties

Compound Name(3S)-3,5,5-trimethyl-1-[(2R)-2-(4-propan-2-ylphenyl)-1,3-thiazolidin-3-yl]hexan-1-one
PubChem CID816119
Molecular FormulaC21H33NOS
Molecular Weight347.57 g/mol
Exact Mass347.23
IUPAC Name(3S)-3,5,5-trimethyl-1-[(2R)-2-(4-propan-2-ylphenyl)-1,3-thiazolidin-3-yl]hexan-1-one
SMILESCC(C)c1ccc([C@H]2SCCN2C(=O)C[C@@H](C)CC(C)(C)C)cc1
InChIInChI=1S/C21H33NOS/c1-15(2)17-7-9-18(10-8-17)20-22(11-12-24-20)19(23)13-16(3)14-21(4,5)6/h7-10,15-16,20H,11-14H2,1-6H3/t16-,20-/m1/s1
InChIKeyPSMJXXZQRDVGAZ-OXQOHEQNSA-N
XLogP5.85
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.57
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3,5,5-trimethyl-1-[(2R)-2-(4-propan-2-ylphenyl)-1,3-thiazolidin-3-yl]hexan-1-one?
The IUPAC name of (3S)-3,5,5-trimethyl-1-[(2R)-2-(4-propan-2-ylphenyl)-1,3-thiazolidin-3-yl]hexan-1-one (CID 816119) is (3S)-3,5,5-trimethyl-1-[(2R)-2-(4-propan-2-ylphenyl)-1,3-thiazolidin-3-yl]hexan-1-one.
What is the SMILES notation for (3S)-3,5,5-trimethyl-1-[(2R)-2-(4-propan-2-ylphenyl)-1,3-thiazolidin-3-yl]hexan-1-one?
The canonical SMILES for (3S)-3,5,5-trimethyl-1-[(2R)-2-(4-propan-2-ylphenyl)-1,3-thiazolidin-3-yl]hexan-1-one is CC(C)c1ccc([C@H]2SCCN2C(=O)C[C@@H](C)CC(C)(C)C)cc1.
What is the InChIKey of (3S)-3,5,5-trimethyl-1-[(2R)-2-(4-propan-2-ylphenyl)-1,3-thiazolidin-3-yl]hexan-1-one?
The InChIKey is PSMJXXZQRDVGAZ-OXQOHEQNSA-N. The full InChI is InChI=1S/C21H33NOS/c1-15(2)17-7-9-18(10-8-17)20-22(11-12-24-20)19(23)13-16(3)14-21(4,5)6/h7-10,15-16,20H,11-14H2,1-6H3/t16-,20-/m1/s1.
What are the key properties of (3S)-3,5,5-trimethyl-1-[(2R)-2-(4-propan-2-ylphenyl)-1,3-thiazolidin-3-yl]hexan-1-one?
(3S)-3,5,5-trimethyl-1-[(2R)-2-(4-propan-2-ylphenyl)-1,3-thiazolidin-3-yl]hexan-1-one has a molecular weight of 347.57 g/mol, XLogP of 5.85, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3,5,5-trimethyl-1-[(2R)-2-(4-propan-2-ylphenyl)-1,3-thiazolidin-3-yl]hexan-1-one is sourced from PubChem (CID 816119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).