(5R)-5-[(5-bromo-2-phenylmethoxyphenyl)methyl]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C20H20BrNO3S2 — CID 126156047

IUPAC(5R)-5-[(5-bromo-2-phenylmethoxyphenyl)methyl]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOCCN1C(=O)[C@@H](Cc2cc(Br)ccc2OCc2ccccc2)SC1=S
InChIInChI=1S/C20H20BrNO3S2/c1-24-10-9-22-19(23)18(27-20(22)26)12-15-11-16(21)7-8-17(15)25-13-14-5-3-2-4-6-14/h2-8,11,18H,9-10,12-13H2,1H3/t18-/m1/s1
InChIKeyQDYWUEFVCIAXOW-GOSISDBHSA-N
MW466.42 g/mol
LogP4.45
Rot. Bonds8

About (5R)-5-[(5-bromo-2-phenylmethoxyphenyl)methyl]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5R)-5-[(5-bromo-2-phenylmethoxyphenyl)methyl]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126156047) has the molecular formula C20H20BrNO3S2 and a molecular weight of 466.42 g/mol. Its IUPAC name is (5R)-5-[(5-bromo-2-phenylmethoxyphenyl)methyl]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5R)-5-[(5-bromo-2-phenylmethoxyphenyl)methyl]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID126156047
Molecular FormulaC20H20BrNO3S2
Molecular Weight466.42 g/mol
Exact Mass465.01
IUPAC Name(5R)-5-[(5-bromo-2-phenylmethoxyphenyl)methyl]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOCCN1C(=O)[C@@H](Cc2cc(Br)ccc2OCc2ccccc2)SC1=S
InChIInChI=1S/C20H20BrNO3S2/c1-24-10-9-22-19(23)18(27-20(22)26)12-15-11-16(21)7-8-17(15)25-13-14-5-3-2-4-6-14/h2-8,11,18H,9-10,12-13H2,1H3/t18-/m1/s1
InChIKeyQDYWUEFVCIAXOW-GOSISDBHSA-N
XLogP4.45
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.42
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5R)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methyl]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126151649
(5R)-5-[[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]methyl]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126149103
(5R)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126146906
(5R)-5-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126155683
(5R)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126155995
(5S)-5-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methyl]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126148474
(5S)-5-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126155862
(5S)-5-[(5-bromo-2,4-dimethoxyphenyl)methyl]-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126150747
4-bromo-2-ethyl-1-phenylmethoxybenzene;ethane
CID 144758228
(5R)-5-[[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]methyl]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126152090
(5S)-5-[[3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methyl]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126150028
(5S)-5-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-3-[(4-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 126150745

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(5-bromo-2-phenylmethoxyphenyl)methyl]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5R)-5-[(5-bromo-2-phenylmethoxyphenyl)methyl]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126156047) is (5R)-5-[(5-bromo-2-phenylmethoxyphenyl)methyl]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5R)-5-[(5-bromo-2-phenylmethoxyphenyl)methyl]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5R)-5-[(5-bromo-2-phenylmethoxyphenyl)methyl]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is COCCN1C(=O)[C@@H](Cc2cc(Br)ccc2OCc2ccccc2)SC1=S.
What is the InChIKey of (5R)-5-[(5-bromo-2-phenylmethoxyphenyl)methyl]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is QDYWUEFVCIAXOW-GOSISDBHSA-N. The full InChI is InChI=1S/C20H20BrNO3S2/c1-24-10-9-22-19(23)18(27-20(22)26)12-15-11-16(21)7-8-17(15)25-13-14-5-3-2-4-6-14/h2-8,11,18H,9-10,12-13H2,1H3/t18-/m1/s1.
What are the key properties of (5R)-5-[(5-bromo-2-phenylmethoxyphenyl)methyl]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5R)-5-[(5-bromo-2-phenylmethoxyphenyl)methyl]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 466.42 g/mol, XLogP of 4.45, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(5-bromo-2-phenylmethoxyphenyl)methyl]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126156047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).