[4-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] acetate

C19H15NO3S2 — CID 1338977

IUPAC[4-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)cc1
InChIInChI=1S/C19H15NO3S2/c1-13(21)23-16-9-7-14(8-10-16)11-17-18(22)20(19(24)25-17)12-15-5-3-2-4-6-15/h2-11H,12H2,1H3/b17-11+
InChIKeyHVUWMGZGVQEQCC-GZTJUZNOSA-N
MW369.47 g/mol
LogP4.01
Rot. Bonds4

About [4-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] acetate

[4-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] acetate (PubChem CID 1338977) has the molecular formula C19H15NO3S2 and a molecular weight of 369.47 g/mol. Its IUPAC name is [4-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] acetate
PubChem CID1338977
Molecular FormulaC19H15NO3S2
Molecular Weight369.47 g/mol
Exact Mass369.05
IUPAC Name[4-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)cc1
InChIInChI=1S/C19H15NO3S2/c1-13(21)23-16-9-7-14(8-10-16)11-17-18(22)20(19(24)25-17)12-15-5-3-2-4-6-15/h2-11H,12H2,1H3/b17-11+
InChIKeyHVUWMGZGVQEQCC-GZTJUZNOSA-N
XLogP4.01
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 54.01
H-Bond Donors ≤ 50
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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [4-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] acetate with MolForge

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Related Compounds

(Z)-3-(5-(4-(allyloxy)benzylidene)-4-oxo-2-thioxothiazolidin-3-yl)propanoic acid
CID 1611092
2-(2,4-Dioxo-5-(4-phenoxybenzylidene)thiazolidin-3-yl)acetic acid
CID 53316850
(Z)-3-(5-(4-ethoxybenzylidene)-4-oxo-2-thioxothiazolidin-3-yl)propanoic acid
CID 1922279
2-(5-(4-(Benzyloxy)benzylidene)-4-oxo-2-thioxothiazolidin-3-yl)acetic acid
CID 1383990
5-(4-(Benzyloxy)benzylidene)-3-(4-fluorobenzyl)thiazolidine-2,4-dione
CID 2298925
2-(4-Oxo-5-(4-phenoxybenzylidene)-2-thioxothiazolidin-3-yl)acetic acid
CID 53324788
2-(4-Oxo-5-(3-phenoxybenzylidene)-2-thioxothiazolidin-3-yl)acetic acid
CID 1201165
3-Benzyl-5-[(5-methyl-2-furyl)methylene]-2-thioxo-1,3-thiazolidin-4-one
CID 1328586
{3-[(E)-(3-benzyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy}acetic acid
CID 1774756
2-[(5Z)-4-oxo-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 5933652
2-[(5Z)-4-oxo-5-[[4-(2-phenylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 97686398
(5Z)-5-[(4-methoxyphenyl)methylidene]-3-methyl-2-(4-methylphenyl)-1,3-thiazolidin-4-one
CID 118719696

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] acetate?
The IUPAC name of [4-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] acetate (CID 1338977) is [4-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] acetate.
What is the SMILES notation for [4-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] acetate?
The canonical SMILES for [4-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] acetate is CC(=O)Oc1ccc(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)cc1.
What is the InChIKey of [4-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] acetate?
The InChIKey is HVUWMGZGVQEQCC-GZTJUZNOSA-N. The full InChI is InChI=1S/C19H15NO3S2/c1-13(21)23-16-9-7-14(8-10-16)11-17-18(22)20(19(24)25-17)12-15-5-3-2-4-6-15/h2-11H,12H2,1H3/b17-11+.
What are the key properties of [4-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] acetate?
[4-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] acetate has a molecular weight of 369.47 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] acetate is sourced from PubChem (CID 1338977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).