(5R)-5-[[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]methyl]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C20H19BrClNO3S2 — CID 126149103

IUPAC(5R)-5-[[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]methyl]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOCCN1C(=O)[C@@H](Cc2ccc(OCc3ccc(Br)cc3)c(Cl)c2)SC1=S
InChIInChI=1S/C20H19BrClNO3S2/c1-25-9-8-23-19(24)18(28-20(23)27)11-14-4-7-17(16(22)10-14)26-12-13-2-5-15(21)6-3-13/h2-7,10,18H,8-9,11-12H2,1H3/t18-/m1/s1
InChIKeyCLSPODSXLQSTIN-GOSISDBHSA-N
MW500.87 g/mol
LogP5.10
Rot. Bonds8

About (5R)-5-[[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]methyl]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5R)-5-[[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]methyl]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126149103) has the molecular formula C20H19BrClNO3S2 and a molecular weight of 500.87 g/mol. Its IUPAC name is (5R)-5-[[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]methyl]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5R)-5-[[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]methyl]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID126149103
Molecular FormulaC20H19BrClNO3S2
Molecular Weight500.87 g/mol
Exact Mass498.97
IUPAC Name(5R)-5-[[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]methyl]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOCCN1C(=O)[C@@H](Cc2ccc(OCc3ccc(Br)cc3)c(Cl)c2)SC1=S
InChIInChI=1S/C20H19BrClNO3S2/c1-25-9-8-23-19(24)18(28-20(23)27)11-14-4-7-17(16(22)10-14)26-12-13-2-5-15(21)6-3-13/h2-7,10,18H,8-9,11-12H2,1H3/t18-/m1/s1
InChIKeyCLSPODSXLQSTIN-GOSISDBHSA-N
XLogP5.10
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.87
LogP ≤ 55.10
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-[(5-bromo-2-phenylmethoxyphenyl)methyl]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126156047
(5R)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126155995
(5R)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126146906
(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
(5R)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methyl]-3-[(4-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 126149137
(5R)-5-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126155683
(5S)-5-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methyl]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126148474
(5Z)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2261410
(5S)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 126153943
(5R)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126155603

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]methyl]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5R)-5-[[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]methyl]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126149103) is (5R)-5-[[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]methyl]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5R)-5-[[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]methyl]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5R)-5-[[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]methyl]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is COCCN1C(=O)[C@@H](Cc2ccc(OCc3ccc(Br)cc3)c(Cl)c2)SC1=S.
What is the InChIKey of (5R)-5-[[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]methyl]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is CLSPODSXLQSTIN-GOSISDBHSA-N. The full InChI is InChI=1S/C20H19BrClNO3S2/c1-25-9-8-23-19(24)18(28-20(23)27)11-14-4-7-17(16(22)10-14)26-12-13-2-5-15(21)6-3-13/h2-7,10,18H,8-9,11-12H2,1H3/t18-/m1/s1.
What are the key properties of (5R)-5-[[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]methyl]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5R)-5-[[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]methyl]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 500.87 g/mol, XLogP of 5.10, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]methyl]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126149103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).