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

C13H20ClNO2S2 — CID 118542640

IUPAC(E,3S)-7-chloro-3-hydroxy-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]hept-4-en-2-one
SMILESCC(C)[C@@H]1CSC(=S)N1CC(=O)[C@@H](O)/C=C/CCCl
InChIInChI=1S/C13H20ClNO2S2/c1-9(2)10-8-19-13(18)15(10)7-12(17)11(16)5-3-4-6-14/h3,5,9-11,16H,4,6-8H2,1-2H3/b5-3+/t10-,11-/m0/s1
InChIKeyHLVNLHHDAPBGJB-UTSBZEJYSA-N
MW321.90 g/mol
LogP2.46
Rot. Bonds7

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

(E,3S)-7-chloro-3-hydroxy-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]hept-4-en-2-one (PubChem CID 118542640) has the molecular formula C13H20ClNO2S2 and a molecular weight of 321.90 g/mol. Its IUPAC name is (E,3S)-7-chloro-3-hydroxy-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]hept-4-en-2-one.

Molecular Properties

Compound Name(E,3S)-7-chloro-3-hydroxy-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]hept-4-en-2-one
PubChem CID118542640
Molecular FormulaC13H20ClNO2S2
Molecular Weight321.90 g/mol
Exact Mass321.06
IUPAC Name(E,3S)-7-chloro-3-hydroxy-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]hept-4-en-2-one
SMILESCC(C)[C@@H]1CSC(=S)N1CC(=O)[C@@H](O)/C=C/CCCl
InChIInChI=1S/C13H20ClNO2S2/c1-9(2)10-8-19-13(18)15(10)7-12(17)11(16)5-3-4-6-14/h3,5,9-11,16H,4,6-8H2,1-2H3/b5-3+/t10-,11-/m0/s1
InChIKeyHLVNLHHDAPBGJB-UTSBZEJYSA-N
XLogP2.46
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.90
LogP ≤ 52.46
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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Launch Full Analysis

Related Compounds

(3S)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-7-chloro-3-hydroxyhept-4-en-1-one
CID 154098054
(4S)-3-[(Z)-1-hydroxyprop-1-enyl]-4-propan-2-yl-1,3-thiazolidine-2-thione
CID 11858486
(4R)-3,4-di(propan-2-yl)-1,3-thiazolidine-2-thione
CID 129105778
(E,3S)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxyoct-4-en-1-one
CID 89089425
(3S)-3-hydroxy-4,4-diphenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one
CID 101350733
(E,3R)-3-hydroxy-6-methyl-8-phenyl-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]oct-6-en-1-one
CID 11675531
(3R)-3-hydroxy-4-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one
CID 11089520
iodo (E,3S)-7-chloro-3-hydroxyhept-4-enoate
CID 144970267
(3R)-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-triethylsilyloxyoct-7-en-1-one
CID 58712847
(3R)-3-[2-oxo-2-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one
CID 14447843
[(2S,6R)-6-[(2S)-1-oxo-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]propan-2-yl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 101224546
(3S)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-8-tritylsulfanyloct-4-en-1-one
CID 123817498

Frequently Asked Questions

What is the IUPAC name of (E,3S)-7-chloro-3-hydroxy-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]hept-4-en-2-one?
The IUPAC name of (E,3S)-7-chloro-3-hydroxy-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]hept-4-en-2-one (CID 118542640) is (E,3S)-7-chloro-3-hydroxy-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]hept-4-en-2-one.
What is the SMILES notation for (E,3S)-7-chloro-3-hydroxy-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]hept-4-en-2-one?
The canonical SMILES for (E,3S)-7-chloro-3-hydroxy-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]hept-4-en-2-one is CC(C)[C@@H]1CSC(=S)N1CC(=O)[C@@H](O)/C=C/CCCl.
What is the InChIKey of (E,3S)-7-chloro-3-hydroxy-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]hept-4-en-2-one?
The InChIKey is HLVNLHHDAPBGJB-UTSBZEJYSA-N. The full InChI is InChI=1S/C13H20ClNO2S2/c1-9(2)10-8-19-13(18)15(10)7-12(17)11(16)5-3-4-6-14/h3,5,9-11,16H,4,6-8H2,1-2H3/b5-3+/t10-,11-/m0/s1.
What are the key properties of (E,3S)-7-chloro-3-hydroxy-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]hept-4-en-2-one?
(E,3S)-7-chloro-3-hydroxy-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]hept-4-en-2-one has a molecular weight of 321.90 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S)-7-chloro-3-hydroxy-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]hept-4-en-2-one is sourced from PubChem (CID 118542640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).