methyl 2-[(5Z)-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate

C27H23NO4S2 — CID 19197925

IUPACmethyl 2-[(5Z)-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate
SMILESCOC(=O)C(c1ccccc1)N1C(=O)/C(=C/c2ccc(OCc3ccc(C)cc3)cc2)SC1=S
InChIInChI=1S/C27H23NO4S2/c1-18-8-10-20(11-9-18)17-32-22-14-12-19(13-15-22)16-23-25(29)28(27(33)34-23)24(26(30)31-2)21-6-4-3-5-7-21/h3-16,24H,17H2,1-2H3/b23-16-
InChIKeyCREBLTOAFCMIKW-KQWNVCNZSA-N
MW489.62 g/mol
LogP5.69
Rot. Bonds7

About methyl 2-[(5Z)-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate

methyl 2-[(5Z)-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate (PubChem CID 19197925) has the molecular formula C27H23NO4S2 and a molecular weight of 489.62 g/mol. Its IUPAC name is methyl 2-[(5Z)-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate.

Molecular Properties

Compound Namemethyl 2-[(5Z)-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate
PubChem CID19197925
Molecular FormulaC27H23NO4S2
Molecular Weight489.62 g/mol
Exact Mass489.11
IUPAC Namemethyl 2-[(5Z)-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate
SMILESCOC(=O)C(c1ccccc1)N1C(=O)/C(=C/c2ccc(OCc3ccc(C)cc3)cc2)SC1=S
InChIInChI=1S/C27H23NO4S2/c1-18-8-10-20(11-9-18)17-32-22-14-12-19(13-15-22)16-23-25(29)28(27(33)34-23)24(26(30)31-2)21-6-4-3-5-7-21/h3-16,24H,17H2,1-2H3/b23-16-
InChIKeyCREBLTOAFCMIKW-KQWNVCNZSA-N
XLogP5.69
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.62
LogP ≤ 55.69
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'}

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Related Compounds

2-[(5E)-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 45054044
(2R)-2-[(5E)-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 39923810
methyl 2-[(5Z)-4-oxo-5-[[4-(2-phenylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate
CID 19197922
2-[(5Z)-4-oxo-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 19197603
2-[(5E)-5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 19197718
4-methyl-2-[5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid
CID 4514594
2-[(5Z)-5-[[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 19197717
ethyl 2-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate
CID 19197986
2-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 4762030
methyl 2-[(5E)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate
CID 19197753
2-[(5Z)-5-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 19197700
ethyl 2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate
CID 19197976

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5Z)-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate?
The IUPAC name of methyl 2-[(5Z)-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate (CID 19197925) is methyl 2-[(5Z)-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate.
What is the SMILES notation for methyl 2-[(5Z)-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate?
The canonical SMILES for methyl 2-[(5Z)-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate is COC(=O)C(c1ccccc1)N1C(=O)/C(=C/c2ccc(OCc3ccc(C)cc3)cc2)SC1=S.
What is the InChIKey of methyl 2-[(5Z)-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate?
The InChIKey is CREBLTOAFCMIKW-KQWNVCNZSA-N. The full InChI is InChI=1S/C27H23NO4S2/c1-18-8-10-20(11-9-18)17-32-22-14-12-19(13-15-22)16-23-25(29)28(27(33)34-23)24(26(30)31-2)21-6-4-3-5-7-21/h3-16,24H,17H2,1-2H3/b23-16-.
What are the key properties of methyl 2-[(5Z)-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate?
methyl 2-[(5Z)-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate has a molecular weight of 489.62 g/mol, XLogP of 5.69, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5Z)-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate is sourced from PubChem (CID 19197925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).