(E,3S)-3-hydroxy-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]-7-tritylsulfanylhept-4-en-1-one

C32H35NO2S3 — CID 11421639

IUPAC(E,3S)-3-hydroxy-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]-7-tritylsulfanylhept-4-en-1-one
SMILESCC(C)[C@@H]1CSC(=S)N1C(=O)C[C@H](O)/C=C/CCSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H35NO2S3/c1-24(2)29-23-37-31(36)33(29)30(35)22-28(34)20-12-13-21-38-32(25-14-6-3-7-15-25,26-16-8-4-9-17-26)27-18-10-5-11-19-27/h3-12,14-20,24,28-29,34H,13,21-23H2,1-2H3/b20-12+/t28-,29+/m1/s1
InChIKeyAJTPUSQJWPQHSY-WGWPJPJGSA-N
MW561.84 g/mol
LogP7.29
Rot. Bonds11

About (E,3S)-3-hydroxy-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]-7-tritylsulfanylhept-4-en-1-one

(E,3S)-3-hydroxy-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]-7-tritylsulfanylhept-4-en-1-one (PubChem CID 11421639) has the molecular formula C32H35NO2S3 and a molecular weight of 561.84 g/mol. Its IUPAC name is (E,3S)-3-hydroxy-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]-7-tritylsulfanylhept-4-en-1-one.

Molecular Properties

Compound Name(E,3S)-3-hydroxy-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]-7-tritylsulfanylhept-4-en-1-one
PubChem CID11421639
Molecular FormulaC32H35NO2S3
Molecular Weight561.84 g/mol
Exact Mass561.18
IUPAC Name(E,3S)-3-hydroxy-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]-7-tritylsulfanylhept-4-en-1-one
SMILESCC(C)[C@@H]1CSC(=S)N1C(=O)C[C@H](O)/C=C/CCSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H35NO2S3/c1-24(2)29-23-37-31(36)33(29)30(35)22-28(34)20-12-13-21-38-32(25-14-6-3-7-15-25,26-16-8-4-9-17-26)27-18-10-5-11-19-27/h3-12,14-20,24,28-29,34H,13,21-23H2,1-2H3/b20-12+/t28-,29+/m1/s1
InChIKeyAJTPUSQJWPQHSY-WGWPJPJGSA-N
XLogP7.29
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.84
LogP ≤ 57.29
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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Frequently Asked Questions

What is the IUPAC name of (E,3S)-3-hydroxy-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]-7-tritylsulfanylhept-4-en-1-one?
The IUPAC name of (E,3S)-3-hydroxy-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]-7-tritylsulfanylhept-4-en-1-one (CID 11421639) is (E,3S)-3-hydroxy-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]-7-tritylsulfanylhept-4-en-1-one.
What is the SMILES notation for (E,3S)-3-hydroxy-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]-7-tritylsulfanylhept-4-en-1-one?
The canonical SMILES for (E,3S)-3-hydroxy-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]-7-tritylsulfanylhept-4-en-1-one is CC(C)[C@@H]1CSC(=S)N1C(=O)C[C@H](O)/C=C/CCSC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (E,3S)-3-hydroxy-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]-7-tritylsulfanylhept-4-en-1-one?
The InChIKey is AJTPUSQJWPQHSY-WGWPJPJGSA-N. The full InChI is InChI=1S/C32H35NO2S3/c1-24(2)29-23-37-31(36)33(29)30(35)22-28(34)20-12-13-21-38-32(25-14-6-3-7-15-25,26-16-8-4-9-17-26)27-18-10-5-11-19-27/h3-12,14-20,24,28-29,34H,13,21-23H2,1-2H3/b20-12+/t28-,29+/m1/s1.
What are the key properties of (E,3S)-3-hydroxy-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]-7-tritylsulfanylhept-4-en-1-one?
(E,3S)-3-hydroxy-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]-7-tritylsulfanylhept-4-en-1-one has a molecular weight of 561.84 g/mol, XLogP of 7.29, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S)-3-hydroxy-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]-7-tritylsulfanylhept-4-en-1-one is sourced from PubChem (CID 11421639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).