methyl 3-[(5E)-5-[[4-[(3-bromophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate

C21H18BrNO4S2 — CID 19198677

IUPACmethyl 3-[(5E)-5-[[4-[(3-bromophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
SMILESCOC(=O)CCN1C(=O)/C(=C\c2ccc(OCc3cccc(Br)c3)cc2)SC1=S
InChIInChI=1S/C21H18BrNO4S2/c1-26-19(24)9-10-23-20(25)18(29-21(23)28)12-14-5-7-17(8-6-14)27-13-15-3-2-4-16(22)11-15/h2-8,11-12H,9-10,13H2,1H3/b18-12+
InChIKeyPHMOVQGFUSQCBV-LDADJPATSA-N
MW492.42 g/mol
LogP4.79
Rot. Bonds7

About methyl 3-[(5E)-5-[[4-[(3-bromophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate

methyl 3-[(5E)-5-[[4-[(3-bromophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate (PubChem CID 19198677) has the molecular formula C21H18BrNO4S2 and a molecular weight of 492.42 g/mol. Its IUPAC name is methyl 3-[(5E)-5-[[4-[(3-bromophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(5E)-5-[[4-[(3-bromophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
PubChem CID19198677
Molecular FormulaC21H18BrNO4S2
Molecular Weight492.42 g/mol
Exact Mass490.99
IUPAC Namemethyl 3-[(5E)-5-[[4-[(3-bromophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
SMILESCOC(=O)CCN1C(=O)/C(=C\c2ccc(OCc3cccc(Br)c3)cc2)SC1=S
InChIInChI=1S/C21H18BrNO4S2/c1-26-19(24)9-10-23-20(25)18(29-21(23)28)12-14-5-7-17(8-6-14)27-13-15-3-2-4-16(22)11-15/h2-8,11-12H,9-10,13H2,1H3/b18-12+
InChIKeyPHMOVQGFUSQCBV-LDADJPATSA-N
XLogP4.79
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.42
LogP ≤ 54.79
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

ethyl 4-[(5E)-5-[[4-[(3-bromophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 19199417
methyl 3-[(5E)-5-[[4-[(3-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 19198658
ethyl 6-[(5E)-5-[[4-[(3-bromophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 19196193
propyl 4-[(5E)-5-[[4-[(3-bromophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 19199618
methyl 4-[(5E)-5-[[4-[(3-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 19199254
methyl 3-[(5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 19176626
4-bromo-N-[(5E)-5-[[4-[(3-bromophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 19200829
N-(3-bromophenyl)-3-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 1347316
ethyl 4-[(5E)-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 19199416
methyl 3-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 19172927
methyl 4-[5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 4757707
methyl 3-[5-[(3-bromo-4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 2789997

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5E)-5-[[4-[(3-bromophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?
The IUPAC name of methyl 3-[(5E)-5-[[4-[(3-bromophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate (CID 19198677) is methyl 3-[(5E)-5-[[4-[(3-bromophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate.
What is the SMILES notation for methyl 3-[(5E)-5-[[4-[(3-bromophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?
The canonical SMILES for methyl 3-[(5E)-5-[[4-[(3-bromophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate is COC(=O)CCN1C(=O)/C(=C\c2ccc(OCc3cccc(Br)c3)cc2)SC1=S.
What is the InChIKey of methyl 3-[(5E)-5-[[4-[(3-bromophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?
The InChIKey is PHMOVQGFUSQCBV-LDADJPATSA-N. The full InChI is InChI=1S/C21H18BrNO4S2/c1-26-19(24)9-10-23-20(25)18(29-21(23)28)12-14-5-7-17(8-6-14)27-13-15-3-2-4-16(22)11-15/h2-8,11-12H,9-10,13H2,1H3/b18-12+.
What are the key properties of methyl 3-[(5E)-5-[[4-[(3-bromophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?
methyl 3-[(5E)-5-[[4-[(3-bromophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate has a molecular weight of 492.42 g/mol, XLogP of 4.79, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5E)-5-[[4-[(3-bromophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate is sourced from PubChem (CID 19198677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).