(3R)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-7-chloro-3-hydroxyhept-4-en-1-one

C17H20ClNO2S2 — CID 154339650

IUPAC(3R)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-7-chloro-3-hydroxyhept-4-en-1-one
SMILESO=C(C[C@@H](O)C=CCCCl)N1C(=S)SC[C@H]1Cc1ccccc1
InChIInChI=1S/C17H20ClNO2S2/c18-9-5-4-8-15(20)11-16(21)19-14(12-23-17(19)22)10-13-6-2-1-3-7-13/h1-4,6-8,14-15,20H,5,9-12H2/t14-,15+/m1/s1
InChIKeyOXEQMHCCZQXLPJ-CABCVRRESA-N
MW369.94 g/mol
LogP3.39
Rot. Bonds7

About (3R)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-7-chloro-3-hydroxyhept-4-en-1-one

(3R)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-7-chloro-3-hydroxyhept-4-en-1-one (PubChem CID 154339650) has the molecular formula C17H20ClNO2S2 and a molecular weight of 369.94 g/mol. Its IUPAC name is (3R)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-7-chloro-3-hydroxyhept-4-en-1-one.

Molecular Properties

Compound Name(3R)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-7-chloro-3-hydroxyhept-4-en-1-one
PubChem CID154339650
Molecular FormulaC17H20ClNO2S2
Molecular Weight369.94 g/mol
Exact Mass369.06
IUPAC Name(3R)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-7-chloro-3-hydroxyhept-4-en-1-one
SMILESO=C(C[C@@H](O)C=CCCCl)N1C(=S)SC[C@H]1Cc1ccccc1
InChIInChI=1S/C17H20ClNO2S2/c18-9-5-4-8-15(20)11-16(21)19-14(12-23-17(19)22)10-13-6-2-1-3-7-13/h1-4,6-8,14-15,20H,5,9-12H2/t14-,15+/m1/s1
InChIKeyOXEQMHCCZQXLPJ-CABCVRRESA-N
XLogP3.39
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.94
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-7-chloro-3-hydroxyhept-4-en-1-one?
The IUPAC name of (3R)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-7-chloro-3-hydroxyhept-4-en-1-one (CID 154339650) is (3R)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-7-chloro-3-hydroxyhept-4-en-1-one.
What is the SMILES notation for (3R)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-7-chloro-3-hydroxyhept-4-en-1-one?
The canonical SMILES for (3R)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-7-chloro-3-hydroxyhept-4-en-1-one is O=C(C[C@@H](O)C=CCCCl)N1C(=S)SC[C@H]1Cc1ccccc1.
What is the InChIKey of (3R)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-7-chloro-3-hydroxyhept-4-en-1-one?
The InChIKey is OXEQMHCCZQXLPJ-CABCVRRESA-N. The full InChI is InChI=1S/C17H20ClNO2S2/c18-9-5-4-8-15(20)11-16(21)19-14(12-23-17(19)22)10-13-6-2-1-3-7-13/h1-4,6-8,14-15,20H,5,9-12H2/t14-,15+/m1/s1.
What are the key properties of (3R)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-7-chloro-3-hydroxyhept-4-en-1-one?
(3R)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-7-chloro-3-hydroxyhept-4-en-1-one has a molecular weight of 369.94 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-7-chloro-3-hydroxyhept-4-en-1-one is sourced from PubChem (CID 154339650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).