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

C17H11NO3S2 — CID 3521372

IUPAC[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzoate
SMILESO=C1NC(=S)SC1=Cc1ccc(OC(=O)c2ccccc2)cc1
InChIInChI=1S/C17H11NO3S2/c19-15-14(23-17(22)18-15)10-11-6-8-13(9-7-11)21-16(20)12-4-2-1-3-5-12/h1-10H,(H,18,19,22)
InChIKeyRDWUBPFAVCEULB-UHFFFAOYSA-N
MW341.41 g/mol
LogP3.39
Rot. Bonds3

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

[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzoate (PubChem CID 3521372) has the molecular formula C17H11NO3S2 and a molecular weight of 341.41 g/mol. Its IUPAC name is [4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzoate.

Molecular Properties

Compound Name[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzoate
PubChem CID3521372
Molecular FormulaC17H11NO3S2
Molecular Weight341.41 g/mol
Exact Mass341.02
IUPAC Name[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzoate
SMILESO=C1NC(=S)SC1=Cc1ccc(OC(=O)c2ccccc2)cc1
InChIInChI=1S/C17H11NO3S2/c19-15-14(23-17(22)18-15)10-11-6-8-13(9-7-11)21-16(20)12-4-2-1-3-5-12/h1-10H,(H,18,19,22)
InChIKeyRDWUBPFAVCEULB-UHFFFAOYSA-N
XLogP3.39
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.39
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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[2-benzoyloxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzoate
CID 6611151
[2-benzoyloxy-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzoate
CID 92976069
[4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] acetate
CID 1353629
[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3,5-dinitrobenzoate
CID 3100835
(5Z)-5-benzylidene-2-sulfanylidene-1,3-thiazolidin-4-one
CID 139059666
[2-[[3-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]methoxy]phenyl] benzoate
CID 139661405
4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide
CID 142041140
methyl 4-[[4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoate
CID 2407179
methyl 4-[[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoate
CID 3876986
(5Z)-5-[[4-[(2R)-2-methyl-3-phenoxypropoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1344651
[2-[(E,3Z)-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)prop-1-enyl]phenyl] benzoate
CID 71558614
N-benzyl-2-[4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
CID 51353661

Frequently Asked Questions

What is the IUPAC name of [4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzoate?
The IUPAC name of [4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzoate (CID 3521372) is [4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzoate.
What is the SMILES notation for [4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzoate?
The canonical SMILES for [4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzoate is O=C1NC(=S)SC1=Cc1ccc(OC(=O)c2ccccc2)cc1.
What is the InChIKey of [4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzoate?
The InChIKey is RDWUBPFAVCEULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11NO3S2/c19-15-14(23-17(22)18-15)10-11-6-8-13(9-7-11)21-16(20)12-4-2-1-3-5-12/h1-10H,(H,18,19,22).
What are the key properties of [4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzoate?
[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzoate has a molecular weight of 341.41 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzoate is sourced from PubChem (CID 3521372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).