propyl 2-[(5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate

C28H24BrNO4S2 — CID 19198389

IUPACpropyl 2-[(5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate
SMILESCCCOC(=O)C(c1ccccc1)N1C(=O)/C(=C/c2cc(Br)ccc2OCc2ccccc2)SC1=S
InChIInChI=1S/C28H24BrNO4S2/c1-2-15-33-27(32)25(20-11-7-4-8-12-20)30-26(31)24(36-28(30)35)17-21-16-22(29)13-14-23(21)34-18-19-9-5-3-6-10-19/h3-14,16-17,25H,2,15,18H2,1H3/b24-17-
InChIKeyNYLUZEIUZLFLQP-ULJHMMPZSA-N
MW582.54 g/mol
LogP6.92
Rot. Bonds9

About propyl 2-[(5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate

propyl 2-[(5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate (PubChem CID 19198389) has the molecular formula C28H24BrNO4S2 and a molecular weight of 582.54 g/mol. Its IUPAC name is propyl 2-[(5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate.

Molecular Properties

Compound Namepropyl 2-[(5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate
PubChem CID19198389
Molecular FormulaC28H24BrNO4S2
Molecular Weight582.54 g/mol
Exact Mass581.03
IUPAC Namepropyl 2-[(5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate
SMILESCCCOC(=O)C(c1ccccc1)N1C(=O)/C(=C/c2cc(Br)ccc2OCc2ccccc2)SC1=S
InChIInChI=1S/C28H24BrNO4S2/c1-2-15-33-27(32)25(20-11-7-4-8-12-20)30-26(31)24(36-28(30)35)17-21-16-22(29)13-14-23(21)34-18-19-9-5-3-6-10-19/h3-14,16-17,25H,2,15,18H2,1H3/b24-17-
InChIKeyNYLUZEIUZLFLQP-ULJHMMPZSA-N
XLogP6.92
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.54
LogP ≤ 56.92
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

propyl 2-[(5E)-5-[(5-bromo-2-butoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate
CID 19198392
2-[(5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 19197741
ethyl 2-[(5E)-5-[(5-bromo-2-butoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate
CID 19198173
2-[(5E)-5-[(5-bromo-2-propoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 19197743
ethyl 2-[(5Z)-4-oxo-5-[(2-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate
CID 19198009
ethyl 2-[(5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 19183324
propyl 2-[(5E)-5-[[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate
CID 19198268
propyl 2-[(5E)-5-[[2-[(4-tert-butylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate
CID 19198387
ethyl 2-[(5E)-5-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate
CID 19198176
propyl 2-[(5E)-5-[[3-bromo-4-[(3-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate
CID 19198296
2-[(5E)-5-[[5-bromo-2-[(2-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 19197747
butyl 2-[(5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 19183325

Frequently Asked Questions

What is the IUPAC name of propyl 2-[(5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate?
The IUPAC name of propyl 2-[(5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate (CID 19198389) is propyl 2-[(5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate.
What is the SMILES notation for propyl 2-[(5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate?
The canonical SMILES for propyl 2-[(5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate is CCCOC(=O)C(c1ccccc1)N1C(=O)/C(=C/c2cc(Br)ccc2OCc2ccccc2)SC1=S.
What is the InChIKey of propyl 2-[(5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate?
The InChIKey is NYLUZEIUZLFLQP-ULJHMMPZSA-N. The full InChI is InChI=1S/C28H24BrNO4S2/c1-2-15-33-27(32)25(20-11-7-4-8-12-20)30-26(31)24(36-28(30)35)17-21-16-22(29)13-14-23(21)34-18-19-9-5-3-6-10-19/h3-14,16-17,25H,2,15,18H2,1H3/b24-17-.
What are the key properties of propyl 2-[(5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate?
propyl 2-[(5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate has a molecular weight of 582.54 g/mol, XLogP of 6.92, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[(5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate is sourced from PubChem (CID 19198389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).