(2S,3R)-4-bromo-2-methyl-3-phenylmethoxy-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one

C18H24BrNO2S2 — CID 135010813

IUPAC(2S,3R)-4-bromo-2-methyl-3-phenylmethoxy-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one
SMILESCC(C)[C@@H]1CSC(=S)N1C(=O)[C@@H](C)[C@H](CBr)OCc1ccccc1
InChIInChI=1S/C18H24BrNO2S2/c1-12(2)15-11-24-18(23)20(15)17(21)13(3)16(9-19)22-10-14-7-5-4-6-8-14/h4-8,12-13,15-16H,9-11H2,1-3H3/t13-,15-,16-/m0/s1
InChIKeyINYLGOQFHCZYEH-BPUTZDHNSA-N
MW430.43 g/mol
LogP4.49
Rot. Bonds7

About (2S,3R)-4-bromo-2-methyl-3-phenylmethoxy-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one

(2S,3R)-4-bromo-2-methyl-3-phenylmethoxy-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one (PubChem CID 135010813) has the molecular formula C18H24BrNO2S2 and a molecular weight of 430.43 g/mol. Its IUPAC name is (2S,3R)-4-bromo-2-methyl-3-phenylmethoxy-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one.

Molecular Properties

Compound Name(2S,3R)-4-bromo-2-methyl-3-phenylmethoxy-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one
PubChem CID135010813
Molecular FormulaC18H24BrNO2S2
Molecular Weight430.43 g/mol
Exact Mass429.04
IUPAC Name(2S,3R)-4-bromo-2-methyl-3-phenylmethoxy-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one
SMILESCC(C)[C@@H]1CSC(=S)N1C(=O)[C@@H](C)[C@H](CBr)OCc1ccccc1
InChIInChI=1S/C18H24BrNO2S2/c1-12(2)15-11-24-18(23)20(15)17(21)13(3)16(9-19)22-10-14-7-5-4-6-8-14/h4-8,12-13,15-16H,9-11H2,1-3H3/t13-,15-,16-/m0/s1
InChIKeyINYLGOQFHCZYEH-BPUTZDHNSA-N
XLogP4.49
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S)-3-methoxy-2-methyl-3-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]propan-1-one
CID 11256220
(2R,3R)-2,4-dimethyl-3-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pentan-1-one
CID 12062546
(2R,3S)-2,4-dimethyl-3-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pentan-1-one
CID 134931838
3-phenylmethoxy-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]propan-1-one
CID 15660445
(2S,3R)-3-hydroxy-2-(phenylmethoxymethyl)-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one
CID 15660446
(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxymethyl)-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one
CID 15660447
1-[(4R)-4-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylmethoxybutan-1-one
CID 22838228
(3S)-5-[(2-bromophenyl)methoxy]-3-hydroxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pentan-1-one
CID 10863217
(3R)-3-hydroxy-4-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one
CID 11089520
(3S)-3-methoxy-3-phenyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one
CID 11161836
(E,3R,6S,7S)-3-hydroxy-6,8-dimethyl-7-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]non-4-en-1-one
CID 11236266
(3S)-3-methoxy-3-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]propan-1-one
CID 11313323

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-4-bromo-2-methyl-3-phenylmethoxy-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one?
The IUPAC name of (2S,3R)-4-bromo-2-methyl-3-phenylmethoxy-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one (CID 135010813) is (2S,3R)-4-bromo-2-methyl-3-phenylmethoxy-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one.
What is the SMILES notation for (2S,3R)-4-bromo-2-methyl-3-phenylmethoxy-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one?
The canonical SMILES for (2S,3R)-4-bromo-2-methyl-3-phenylmethoxy-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one is CC(C)[C@@H]1CSC(=S)N1C(=O)[C@@H](C)[C@H](CBr)OCc1ccccc1.
What is the InChIKey of (2S,3R)-4-bromo-2-methyl-3-phenylmethoxy-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one?
The InChIKey is INYLGOQFHCZYEH-BPUTZDHNSA-N. The full InChI is InChI=1S/C18H24BrNO2S2/c1-12(2)15-11-24-18(23)20(15)17(21)13(3)16(9-19)22-10-14-7-5-4-6-8-14/h4-8,12-13,15-16H,9-11H2,1-3H3/t13-,15-,16-/m0/s1.
What are the key properties of (2S,3R)-4-bromo-2-methyl-3-phenylmethoxy-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one?
(2S,3R)-4-bromo-2-methyl-3-phenylmethoxy-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one has a molecular weight of 430.43 g/mol, XLogP of 4.49, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-4-bromo-2-methyl-3-phenylmethoxy-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one is sourced from PubChem (CID 135010813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).