(5E)-3-benzyl-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C18H14ClNO3S2 — CID 1341927

IUPAC(5E)-3-benzyl-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1cc(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)cc(Cl)c1O
InChIInChI=1S/C18H14ClNO3S2/c1-23-14-8-12(7-13(19)16(14)21)9-15-17(22)20(18(24)25-15)10-11-5-3-2-4-6-11/h2-9,21H,10H2,1H3/b15-9+
InChIKeyBTWRWRYLPHPOMS-OQLLNIDSSA-N
MW391.90 g/mol
LogP4.46
Rot. Bonds4

About (5E)-3-benzyl-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-benzyl-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1341927) has the molecular formula C18H14ClNO3S2 and a molecular weight of 391.90 g/mol. Its IUPAC name is (5E)-3-benzyl-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-benzyl-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID1341927
Molecular FormulaC18H14ClNO3S2
Molecular Weight391.90 g/mol
Exact Mass391.01
IUPAC Name(5E)-3-benzyl-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1cc(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)cc(Cl)c1O
InChIInChI=1S/C18H14ClNO3S2/c1-23-14-8-12(7-13(19)16(14)21)9-15-17(22)20(18(24)25-15)10-11-5-3-2-4-6-11/h2-9,21H,10H2,1H3/b15-9+
InChIKeyBTWRWRYLPHPOMS-OQLLNIDSSA-N
XLogP4.46
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.90
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-Benzyl-5-(4-hydroxy-3-methoxy-benzylidene)-2-thioxo-thiazolidin-4-one
CID 1640536
3-Benzyl-5-(3-ethoxy-4-hydroxy-benzylidene)-2-thioxo-thiazolidin-4-one
CID 1205981
(5E)-3-benzyl-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1934851
3-Benzyl-5-(3-ethoxy-4-hydroxybenzylidene)-2-thioxo-1,3-thiazolidin-4-one
CID 1205982
(3-Chloro-4-hydroxy-5-methoxyphenyl)(pyrrolidin-1-yl)methanethione
CID 2954502
(5E)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1342061
(5E)-5-(5-chloro-2-hydroxy-3-methoxybenzylidene)-3-(4-fluorobenzyl)-1,3-thiazolidine-2,4-dione
CID 1229519
(5Z)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 1231261
(5Z)-3-Benzyl-5-(4-hydroxy-3-methoxybenzylidene)-2-thioxo-1,3-thiazolidin-4-one
CID 1380762
(2-Chloro-4-{[3-(2-chlorobenzyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl}-6-methoxyphenoxy)acetic acid
CID 1810199
(E)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 164625134
(5Z)-5-(3-chloro-5-ethoxy-4-hydroxybenzylidene)-3-ethyl-2-thioxo-1,3-thiazolidin-4-one
CID 2301508

Frequently Asked Questions

What is the IUPAC name of (5E)-3-benzyl-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-benzyl-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1341927) is (5E)-3-benzyl-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-benzyl-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-benzyl-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1cc(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)cc(Cl)c1O.
What is the InChIKey of (5E)-3-benzyl-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is BTWRWRYLPHPOMS-OQLLNIDSSA-N. The full InChI is InChI=1S/C18H14ClNO3S2/c1-23-14-8-12(7-13(19)16(14)21)9-15-17(22)20(18(24)25-15)10-11-5-3-2-4-6-11/h2-9,21H,10H2,1H3/b15-9+.
What are the key properties of (5E)-3-benzyl-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-3-benzyl-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 391.90 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-benzyl-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1341927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).