(2R,3S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2-methyl-5-phenylmethoxypentan-1-one

C23H27NO3S2 — CID 72723512

IUPAC(2R,3S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2-methyl-5-phenylmethoxypentan-1-one
SMILESC[C@@H](C(=O)N1C(=S)SC[C@@H]1Cc1ccccc1)[C@@H](O)CCOCc1ccccc1
InChIInChI=1S/C23H27NO3S2/c1-17(21(25)12-13-27-15-19-10-6-3-7-11-19)22(26)24-20(16-29-23(24)28)14-18-8-4-2-5-9-18/h2-11,17,20-21,25H,12-16H2,1H3/t17-,20+,21+/m1/s1
InChIKeyDIARVQABWUOTQA-QMMLZNLJSA-N
MW429.61 g/mol
LogP4.06
Rot. Bonds9

About (2R,3S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2-methyl-5-phenylmethoxypentan-1-one

(2R,3S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2-methyl-5-phenylmethoxypentan-1-one (PubChem CID 72723512) has the molecular formula C23H27NO3S2 and a molecular weight of 429.61 g/mol. Its IUPAC name is (2R,3S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2-methyl-5-phenylmethoxypentan-1-one.

Molecular Properties

Compound Name(2R,3S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2-methyl-5-phenylmethoxypentan-1-one
PubChem CID72723512
Molecular FormulaC23H27NO3S2
Molecular Weight429.61 g/mol
Exact Mass429.14
IUPAC Name(2R,3S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2-methyl-5-phenylmethoxypentan-1-one
SMILESC[C@@H](C(=O)N1C(=S)SC[C@@H]1Cc1ccccc1)[C@@H](O)CCOCc1ccccc1
InChIInChI=1S/C23H27NO3S2/c1-17(21(25)12-13-27-15-19-10-6-3-7-11-19)22(26)24-20(16-29-23(24)28)14-18-8-4-2-5-9-18/h2-11,17,20-21,25H,12-16H2,1H3/t17-,20+,21+/m1/s1
InChIKeyDIARVQABWUOTQA-QMMLZNLJSA-N
XLogP4.06
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.61
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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
(2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2-methyl-3-(4-methylphenyl)propan-1-one
CID 11463293
(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
(2S,3S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2-methyl-3-phenylpropan-1-one
CID 12099265
(E,2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2-methyl-5-phenylpent-4-en-1-one
CID 12099266
(2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2-methyl-3-phenylpropan-1-one
CID 12964957
(E,2S,3S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2-methyl-5-phenylpent-4-en-1-one
CID 12964958
(E,2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2,4-dimethyl-5-phenylpent-4-en-1-one
CID 12964960
(E,2R,3S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2,4-dimethyl-5-phenylpent-4-en-1-one
CID 12964961
(E,2S,3S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2,4-dimethyl-5-phenylpent-4-en-1-one
CID 12964962
(4R)-4-benzyl-3-[(2R)-2-[(1S)-1-hydroxy-3-phenylmethoxypropyl]pent-4-enoyl]-1,3-oxazolidin-2-one
CID 46944438
(E,3R,5R)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-phenylhept-6-en-1-one
CID 57387717

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2-methyl-5-phenylmethoxypentan-1-one?
The IUPAC name of (2R,3S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2-methyl-5-phenylmethoxypentan-1-one (CID 72723512) is (2R,3S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2-methyl-5-phenylmethoxypentan-1-one.
What is the SMILES notation for (2R,3S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2-methyl-5-phenylmethoxypentan-1-one?
The canonical SMILES for (2R,3S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2-methyl-5-phenylmethoxypentan-1-one is C[C@@H](C(=O)N1C(=S)SC[C@@H]1Cc1ccccc1)[C@@H](O)CCOCc1ccccc1.
What is the InChIKey of (2R,3S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2-methyl-5-phenylmethoxypentan-1-one?
The InChIKey is DIARVQABWUOTQA-QMMLZNLJSA-N. The full InChI is InChI=1S/C23H27NO3S2/c1-17(21(25)12-13-27-15-19-10-6-3-7-11-19)22(26)24-20(16-29-23(24)28)14-18-8-4-2-5-9-18/h2-11,17,20-21,25H,12-16H2,1H3/t17-,20+,21+/m1/s1.
What are the key properties of (2R,3S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2-methyl-5-phenylmethoxypentan-1-one?
(2R,3S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2-methyl-5-phenylmethoxypentan-1-one has a molecular weight of 429.61 g/mol, XLogP of 4.06, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2-methyl-5-phenylmethoxypentan-1-one is sourced from PubChem (CID 72723512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).