[2-[(E,3Z)-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)prop-1-enyl]phenyl] benzoate

C19H13NO3S2 — CID 71558614

IUPAC[2-[(E,3Z)-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)prop-1-enyl]phenyl] benzoate
SMILESO=C1NC(=S)S/C1=C\C=C\c1ccccc1OC(=O)c1ccccc1
InChIInChI=1S/C19H13NO3S2/c21-17-16(25-19(24)20-17)12-6-10-13-7-4-5-11-15(13)23-18(22)14-8-2-1-3-9-14/h1-12H,(H,20,21,24)/b10-6+,16-12-
InChIKeyMGSWWYPESHUEOY-GPIDLQMLSA-N
MW367.45 g/mol
LogP3.95
Rot. Bonds4

About [2-[(E,3Z)-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)prop-1-enyl]phenyl] benzoate

[2-[(E,3Z)-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)prop-1-enyl]phenyl] benzoate (PubChem CID 71558614) has the molecular formula C19H13NO3S2 and a molecular weight of 367.45 g/mol. Its IUPAC name is [2-[(E,3Z)-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)prop-1-enyl]phenyl] benzoate.

Molecular Properties

Compound Name[2-[(E,3Z)-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)prop-1-enyl]phenyl] benzoate
PubChem CID71558614
Molecular FormulaC19H13NO3S2
Molecular Weight367.45 g/mol
Exact Mass367.03
IUPAC Name[2-[(E,3Z)-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)prop-1-enyl]phenyl] benzoate
SMILESO=C1NC(=S)S/C1=C\C=C\c1ccccc1OC(=O)c1ccccc1
InChIInChI=1S/C19H13NO3S2/c21-17-16(25-19(24)20-17)12-6-10-13-7-4-5-11-15(13)23-18(22)14-8-2-1-3-9-14/h1-12H,(H,20,21,24)/b10-6+,16-12-
InChIKeyMGSWWYPESHUEOY-GPIDLQMLSA-N
XLogP3.95
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.95
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-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzoate
CID 3521372
(5E)-5-[(E)-3-[2-[(2-methoxyphenyl)methoxy]phenyl]prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 154701785
[2-[[3-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]methoxy]phenyl] benzoate
CID 139661405
[2-[(E)-3-oxoprop-1-enyl]phenyl] benzoate
CID 10467367
methyl 4-[[2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoate
CID 3315900
(5Z)-5-[(E)-3-(2-bromo-5-phenylthiophen-3-yl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 14113894
3-[2-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoic acid
CID 27409902
(5Z)-5-[(E)-3-(2-chlorothiophen-3-yl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 14113873
(5Z)-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1206905
(5Z)-5-[[2-(difluoromethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 7946615

Frequently Asked Questions

What is the IUPAC name of [2-[(E,3Z)-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)prop-1-enyl]phenyl] benzoate?
The IUPAC name of [2-[(E,3Z)-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)prop-1-enyl]phenyl] benzoate (CID 71558614) is [2-[(E,3Z)-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)prop-1-enyl]phenyl] benzoate.
What is the SMILES notation for [2-[(E,3Z)-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)prop-1-enyl]phenyl] benzoate?
The canonical SMILES for [2-[(E,3Z)-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)prop-1-enyl]phenyl] benzoate is O=C1NC(=S)S/C1=C\C=C\c1ccccc1OC(=O)c1ccccc1.
What is the InChIKey of [2-[(E,3Z)-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)prop-1-enyl]phenyl] benzoate?
The InChIKey is MGSWWYPESHUEOY-GPIDLQMLSA-N. The full InChI is InChI=1S/C19H13NO3S2/c21-17-16(25-19(24)20-17)12-6-10-13-7-4-5-11-15(13)23-18(22)14-8-2-1-3-9-14/h1-12H,(H,20,21,24)/b10-6+,16-12-.
What are the key properties of [2-[(E,3Z)-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)prop-1-enyl]phenyl] benzoate?
[2-[(E,3Z)-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)prop-1-enyl]phenyl] benzoate has a molecular weight of 367.45 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E,3Z)-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)prop-1-enyl]phenyl] benzoate is sourced from PubChem (CID 71558614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).