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

C24H15NO5S2 — CID 92976069

IUPAC[2-benzoyloxy-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzoate
SMILESO=C1NC(=S)S/C1=C/c1ccc(OC(=O)c2ccccc2)c(OC(=O)c2ccccc2)c1
InChIInChI=1S/C24H15NO5S2/c26-21-20(32-24(31)25-21)14-15-11-12-18(29-22(27)16-7-3-1-4-8-16)19(13-15)30-23(28)17-9-5-2-6-10-17/h1-14H,(H,25,26,31)/b20-14+
InChIKeyADZTWRKMGXBSCQ-XSFVSMFZSA-N
MW461.52 g/mol
LogP4.61
Rot. Bonds5

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

[2-benzoyloxy-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzoate (PubChem CID 92976069) has the molecular formula C24H15NO5S2 and a molecular weight of 461.52 g/mol. Its IUPAC name is [2-benzoyloxy-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzoate.

Molecular Properties

Compound Name[2-benzoyloxy-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzoate
PubChem CID92976069
Molecular FormulaC24H15NO5S2
Molecular Weight461.52 g/mol
Exact Mass461.04
IUPAC Name[2-benzoyloxy-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzoate
SMILESO=C1NC(=S)S/C1=C/c1ccc(OC(=O)c2ccccc2)c(OC(=O)c2ccccc2)c1
InChIInChI=1S/C24H15NO5S2/c26-21-20(32-24(31)25-21)14-15-11-12-18(29-22(27)16-7-3-1-4-8-16)19(13-15)30-23(28)17-9-5-2-6-10-17/h1-14H,(H,25,26,31)/b20-14+
InChIKeyADZTWRKMGXBSCQ-XSFVSMFZSA-N
XLogP4.61
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

[2-benzoyloxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzoate
CID 6611151
[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzoate
CID 3521372
[2-methoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methylbenzoate
CID 2271388
[2-[[3-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]methoxy]phenyl] benzoate
CID 139661405
[2-methoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] furan-2-carboxylate
CID 1353580
[2-methoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] propanoate
CID 1307394
[2-[(E,3Z)-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)prop-1-enyl]phenyl] benzoate
CID 71558614
[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenyl] benzoate
CID 5191709
[2-methoxy-5-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzoate
CID 137069830
(5Z)-5-benzylidene-2-sulfanylidene-1,3-thiazolidin-4-one
CID 139059666
[5-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] benzoate
CID 137069573
[2-ethoxy-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-methyl-5-nitrobenzoate
CID 6533551

Frequently Asked Questions

What is the IUPAC name of [2-benzoyloxy-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzoate?
The IUPAC name of [2-benzoyloxy-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzoate (CID 92976069) is [2-benzoyloxy-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzoate.
What is the SMILES notation for [2-benzoyloxy-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzoate?
The canonical SMILES for [2-benzoyloxy-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzoate is O=C1NC(=S)S/C1=C/c1ccc(OC(=O)c2ccccc2)c(OC(=O)c2ccccc2)c1.
What is the InChIKey of [2-benzoyloxy-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzoate?
The InChIKey is ADZTWRKMGXBSCQ-XSFVSMFZSA-N. The full InChI is InChI=1S/C24H15NO5S2/c26-21-20(32-24(31)25-21)14-15-11-12-18(29-22(27)16-7-3-1-4-8-16)19(13-15)30-23(28)17-9-5-2-6-10-17/h1-14H,(H,25,26,31)/b20-14+.
What are the key properties of [2-benzoyloxy-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzoate?
[2-benzoyloxy-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzoate has a molecular weight of 461.52 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-benzoyloxy-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzoate is sourced from PubChem (CID 92976069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).