(5Z)-5-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C20H18BrNO3S2 — CID 2280313

IUPAC(5Z)-5-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOCCN1C(=O)/C(=C/c2ccccc2OCc2ccc(Br)cc2)SC1=S
InChIInChI=1S/C20H18BrNO3S2/c1-24-11-10-22-19(23)18(27-20(22)26)12-15-4-2-3-5-17(15)25-13-14-6-8-16(21)9-7-14/h2-9,12H,10-11,13H2,1H3/b18-12-
InChIKeyKCEUNBWRBNYMLH-PDGQHHTCSA-N
MW464.41 g/mol
LogP4.88
Rot. Bonds7

About (5Z)-5-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2280313) has the molecular formula C20H18BrNO3S2 and a molecular weight of 464.41 g/mol. Its IUPAC name is (5Z)-5-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2280313
Molecular FormulaC20H18BrNO3S2
Molecular Weight464.41 g/mol
Exact Mass462.99
IUPAC Name(5Z)-5-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOCCN1C(=O)/C(=C/c2ccccc2OCc2ccc(Br)cc2)SC1=S
InChIInChI=1S/C20H18BrNO3S2/c1-24-11-10-22-19(23)18(27-20(22)26)12-15-4-2-3-5-17(15)25-13-14-6-8-16(21)9-7-14/h2-9,12H,10-11,13H2,1H3/b18-12-
InChIKeyKCEUNBWRBNYMLH-PDGQHHTCSA-N
XLogP4.88
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.41
LogP ≤ 54.88
H-Bond Donors ≤ 50
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(3-methoxypropyl)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 85449305
(5E)-3-benzyl-5-[(2-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5286971
(5Z)-3-[2-(4-methoxyphenyl)ethyl]-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6136205
2-[4-bromo-2-[(Z)-[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 2285478
2-[(5Z)-4-oxo-5-[(2-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 1250049
2-[4-bromo-2-[(Z)-[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 2285479
(5Z)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126060262
(5E)-5-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50870986
3-(2-methoxyethyl)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2910621
3-(2-methoxyethyl)-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2909099
(5Z)-5-[[2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2202255
(5Z)-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2285194

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2280313) is (5Z)-5-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is COCCN1C(=O)/C(=C/c2ccccc2OCc2ccc(Br)cc2)SC1=S.
What is the InChIKey of (5Z)-5-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is KCEUNBWRBNYMLH-PDGQHHTCSA-N. The full InChI is InChI=1S/C20H18BrNO3S2/c1-24-11-10-22-19(23)18(27-20(22)26)12-15-4-2-3-5-17(15)25-13-14-6-8-16(21)9-7-14/h2-9,12H,10-11,13H2,1H3/b18-12-.
What are the key properties of (5Z)-5-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 464.41 g/mol, XLogP of 4.88, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2280313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).