methyl 4-[4-oxo-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate

C25H19NO4S2 — CID 3451264

IUPACmethyl 4-[4-oxo-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)C(=Cc3ccc(OCc4ccccc4)cc3)SC2=S)cc1
InChIInChI=1S/C25H19NO4S2/c1-29-24(28)19-9-11-20(12-10-19)26-23(27)22(32-25(26)31)15-17-7-13-21(14-8-17)30-16-18-5-3-2-4-6-18/h2-15H,16H2,1H3
InChIKeyFUCFSYKGXNWWFR-UHFFFAOYSA-N
MW461.56 g/mol
LogP5.46
Rot. Bonds6

About methyl 4-[4-oxo-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate

methyl 4-[4-oxo-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate (PubChem CID 3451264) has the molecular formula C25H19NO4S2 and a molecular weight of 461.56 g/mol. Its IUPAC name is methyl 4-[4-oxo-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-oxo-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
PubChem CID3451264
Molecular FormulaC25H19NO4S2
Molecular Weight461.56 g/mol
Exact Mass461.08
IUPAC Namemethyl 4-[4-oxo-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)C(=Cc3ccc(OCc4ccccc4)cc3)SC2=S)cc1
InChIInChI=1S/C25H19NO4S2/c1-29-24(28)19-9-11-20(12-10-19)26-23(27)22(32-25(26)31)15-17-7-13-21(14-8-17)30-16-18-5-3-2-4-6-18/h2-15H,16H2,1H3
InChIKeyFUCFSYKGXNWWFR-UHFFFAOYSA-N
XLogP5.46
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.56
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

Analyze methyl 4-[4-oxo-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate with MolForge

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Related Compounds

methyl 4-[4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 2791183
methyl 4-[(E)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate
CID 1383995
methyl 4-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 7300012
5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4149786
ethyl 4-[(5Z)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 19174534
methyl 4-[4-oxo-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 1324921
(5Z)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-(4-ethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6136329
2-[4-[(E)-[3-(4-acetylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 27411257
2-[4-[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetic acid
CID 18839146
(5E)-3-(4-ethoxyphenyl)-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 124522903
3-[(5E)-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 126113899
(5Z)-5-[(4-methoxyphenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6068845

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-oxo-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate?
The IUPAC name of methyl 4-[4-oxo-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate (CID 3451264) is methyl 4-[4-oxo-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate.
What is the SMILES notation for methyl 4-[4-oxo-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate?
The canonical SMILES for methyl 4-[4-oxo-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate is COC(=O)c1ccc(N2C(=O)C(=Cc3ccc(OCc4ccccc4)cc3)SC2=S)cc1.
What is the InChIKey of methyl 4-[4-oxo-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate?
The InChIKey is FUCFSYKGXNWWFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19NO4S2/c1-29-24(28)19-9-11-20(12-10-19)26-23(27)22(32-25(26)31)15-17-7-13-21(14-8-17)30-16-18-5-3-2-4-6-18/h2-15H,16H2,1H3.
What are the key properties of methyl 4-[4-oxo-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate?
methyl 4-[4-oxo-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate has a molecular weight of 461.56 g/mol, XLogP of 5.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-oxo-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate is sourced from PubChem (CID 3451264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).