(5S)-5-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C20H20BrNO3S2 — CID 126155862

IUPAC(5S)-5-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1cc(Br)c(C[C@@H]2SC(=S)N(CCc3ccccc3)C2=O)cc1OC
InChIInChI=1S/C20H20BrNO3S2/c1-24-16-10-14(15(21)12-17(16)25-2)11-18-19(23)22(20(26)27-18)9-8-13-6-4-3-5-7-13/h3-7,10,12,18H,8-9,11H2,1-2H3/t18-/m0/s1
InChIKeyKMVFSDJEZHDNAP-SFHVURJKSA-N
MW466.42 g/mol
LogP4.48
Rot. Bonds7

About (5S)-5-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5S)-5-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126155862) has the molecular formula C20H20BrNO3S2 and a molecular weight of 466.42 g/mol. Its IUPAC name is (5S)-5-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5S)-5-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID126155862
Molecular FormulaC20H20BrNO3S2
Molecular Weight466.42 g/mol
Exact Mass465.01
IUPAC Name(5S)-5-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1cc(Br)c(C[C@@H]2SC(=S)N(CCc3ccccc3)C2=O)cc1OC
InChIInChI=1S/C20H20BrNO3S2/c1-24-16-10-14(15(21)12-17(16)25-2)11-18-19(23)22(20(26)27-18)9-8-13-6-4-3-5-7-13/h3-7,10,12,18H,8-9,11H2,1-2H3/t18-/m0/s1
InChIKeyKMVFSDJEZHDNAP-SFHVURJKSA-N
XLogP4.48
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.42
LogP ≤ 54.48
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'}

Analyze (5S)-5-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5S)-5-[(5-bromo-2,4-dimethoxyphenyl)methyl]-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126150747
(5R)-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126155851
(5S)-5-[(2,7-diethoxynaphthalen-1-yl)methyl]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126153184
(5R)-5-[(5-bromo-2-phenylmethoxyphenyl)methyl]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126156047
(5R)-5-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-(2-chlorophenyl)-1,3-thiazolidine-2,4-dione
CID 126149833
2-[(5R)-4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 41282046
(5R)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methyl]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126151649
2-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]isoindole-1,3-dione
CID 162236502
(5R)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126155995
3-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-methyl-3H-indol-2-one
CID 43912424
N-(4-ethoxyphenyl)-2-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-yl]acetamide
CID 18891991
(5S)-3-benzyl-5-[(5-bromo-2,4-diethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 126153714

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5S)-5-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126155862) is (5S)-5-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5S)-5-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5S)-5-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is COc1cc(Br)c(C[C@@H]2SC(=S)N(CCc3ccccc3)C2=O)cc1OC.
What is the InChIKey of (5S)-5-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is KMVFSDJEZHDNAP-SFHVURJKSA-N. The full InChI is InChI=1S/C20H20BrNO3S2/c1-24-16-10-14(15(21)12-17(16)25-2)11-18-19(23)22(20(26)27-18)9-8-13-6-4-3-5-7-13/h3-7,10,12,18H,8-9,11H2,1-2H3/t18-/m0/s1.
What are the key properties of (5S)-5-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5S)-5-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 466.42 g/mol, XLogP of 4.48, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126155862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).