(3S)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-8-tritylsulfanyloct-4-en-1-one

C37H37NO2S3 — CID 123817498

IUPAC(3S)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-8-tritylsulfanyloct-4-en-1-one
SMILESO=C(C[C@H](O)C=CCCCSC(c1ccccc1)(c1ccccc1)c1ccccc1)N1C(=S)SC[C@H]1Cc1ccccc1
InChIInChI=1S/C37H37NO2S3/c39-34(27-35(40)38-33(28-42-36(38)41)26-29-16-6-1-7-17-29)24-14-5-15-25-43-37(30-18-8-2-9-19-30,31-20-10-3-11-21-31)32-22-12-4-13-23-32/h1-4,6-14,16-24,33-34,39H,5,15,25-28H2/t33-,34-/m1/s1
InChIKeyLNEYZTXSRNORJZ-KKLWWLSJSA-N
MW623.91 g/mol
LogP8.27
Rot. Bonds13

About (3S)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-8-tritylsulfanyloct-4-en-1-one

(3S)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-8-tritylsulfanyloct-4-en-1-one (PubChem CID 123817498) has the molecular formula C37H37NO2S3 and a molecular weight of 623.91 g/mol. Its IUPAC name is (3S)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-8-tritylsulfanyloct-4-en-1-one.

Molecular Properties

Compound Name(3S)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-8-tritylsulfanyloct-4-en-1-one
PubChem CID123817498
Molecular FormulaC37H37NO2S3
Molecular Weight623.91 g/mol
Exact Mass623.20
IUPAC Name(3S)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-8-tritylsulfanyloct-4-en-1-one
SMILESO=C(C[C@H](O)C=CCCCSC(c1ccccc1)(c1ccccc1)c1ccccc1)N1C(=S)SC[C@H]1Cc1ccccc1
InChIInChI=1S/C37H37NO2S3/c39-34(27-35(40)38-33(28-42-36(38)41)26-29-16-6-1-7-17-29)24-14-5-15-25-43-37(30-18-8-2-9-19-30,31-20-10-3-11-21-31)32-22-12-4-13-23-32/h1-4,6-14,16-24,33-34,39H,5,15,25-28H2/t33-,34-/m1/s1
InChIKeyLNEYZTXSRNORJZ-KKLWWLSJSA-N
XLogP8.27
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.91
LogP ≤ 58.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

(3S)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-7-chloro-3-hydroxyhept-4-en-1-one
CID 154098054
(3R)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-7-chloro-3-hydroxyhept-4-en-1-one
CID 154339650
(E,3S)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxyoct-4-en-1-one
CID 89089425
1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxypent-4-en-1-one
CID 122542266
1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-phenylbutan-1-one
CID 87466806
(3S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxyhexan-1-one;sulfane
CID 159948001
[(Z,6S)-8-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-6-hydroxy-3-methyl-8-oxooct-2-enyl] acetate
CID 25001339
(E,2R,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2-methyl-5-phenylpent-4-en-1-one
CID 135054581
[(E,3S)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-7-chloro-1-oxohept-4-en-3-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 118542646
(2R,3S)-2-benzyl-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-3-phenylpropan-1-one
CID 135054585
(2S,3S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(4-bromophenyl)-3-hydroxy-2-methylpropan-1-one
CID 135019859
1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanone;(2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2-methylpentan-1-one;propanal
CID 165019357

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-8-tritylsulfanyloct-4-en-1-one?
The IUPAC name of (3S)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-8-tritylsulfanyloct-4-en-1-one (CID 123817498) is (3S)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-8-tritylsulfanyloct-4-en-1-one.
What is the SMILES notation for (3S)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-8-tritylsulfanyloct-4-en-1-one?
The canonical SMILES for (3S)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-8-tritylsulfanyloct-4-en-1-one is O=C(C[C@H](O)C=CCCCSC(c1ccccc1)(c1ccccc1)c1ccccc1)N1C(=S)SC[C@H]1Cc1ccccc1.
What is the InChIKey of (3S)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-8-tritylsulfanyloct-4-en-1-one?
The InChIKey is LNEYZTXSRNORJZ-KKLWWLSJSA-N. The full InChI is InChI=1S/C37H37NO2S3/c39-34(27-35(40)38-33(28-42-36(38)41)26-29-16-6-1-7-17-29)24-14-5-15-25-43-37(30-18-8-2-9-19-30,31-20-10-3-11-21-31)32-22-12-4-13-23-32/h1-4,6-14,16-24,33-34,39H,5,15,25-28H2/t33-,34-/m1/s1.
What are the key properties of (3S)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-8-tritylsulfanyloct-4-en-1-one?
(3S)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-8-tritylsulfanyloct-4-en-1-one has a molecular weight of 623.91 g/mol, XLogP of 8.27, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-8-tritylsulfanyloct-4-en-1-one is sourced from PubChem (CID 123817498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).