(5R)-5-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-(2-chlorophenyl)-1,3-thiazolidine-2,4-dione

C18H15BrClNO4S — CID 126149833

IUPAC(5R)-5-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-(2-chlorophenyl)-1,3-thiazolidine-2,4-dione
SMILESCOc1cc(Br)c(C[C@H]2SC(=O)N(c3ccccc3Cl)C2=O)cc1OC
InChIInChI=1S/C18H15BrClNO4S/c1-24-14-7-10(11(19)9-15(14)25-2)8-16-17(22)21(18(23)26-16)13-6-4-3-5-12(13)20/h3-7,9,16H,8H2,1-2H3/t16-/m1/s1
InChIKeyFQKXPKDEIDHFRT-MRXNPFEDSA-N
MW456.75 g/mol
LogP4.93
Rot. Bonds5

About (5R)-5-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-(2-chlorophenyl)-1,3-thiazolidine-2,4-dione

(5R)-5-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-(2-chlorophenyl)-1,3-thiazolidine-2,4-dione (PubChem CID 126149833) has the molecular formula C18H15BrClNO4S and a molecular weight of 456.75 g/mol. Its IUPAC name is (5R)-5-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-(2-chlorophenyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-5-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-(2-chlorophenyl)-1,3-thiazolidine-2,4-dione
PubChem CID126149833
Molecular FormulaC18H15BrClNO4S
Molecular Weight456.75 g/mol
Exact Mass454.96
IUPAC Name(5R)-5-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-(2-chlorophenyl)-1,3-thiazolidine-2,4-dione
SMILESCOc1cc(Br)c(C[C@H]2SC(=O)N(c3ccccc3Cl)C2=O)cc1OC
InChIInChI=1S/C18H15BrClNO4S/c1-24-14-7-10(11(19)9-15(14)25-2)8-16-17(22)21(18(23)26-16)13-6-4-3-5-12(13)20/h3-7,9,16H,8H2,1-2H3/t16-/m1/s1
InChIKeyFQKXPKDEIDHFRT-MRXNPFEDSA-N
XLogP4.93
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.75
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

3-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-methyl-3H-indol-2-one
CID 43912424
(5S)-5-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126155862
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(2-chlorophenyl)methanamine
CID 43220575
(5S)-5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione
CID 126146037
(5E)-5-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-1-(2-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126228016
(5Z)-5-[[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(2-chlorophenyl)-1,3-thiazolidine-2,4-dione
CID 126067785
(5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(2-chlorophenyl)-1,3-thiazolidine-2,4-dione
CID 126059386
N-(4-hydroxyphenyl)-2-[3-(2-methoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetamide
CID 43863889
(5S)-5-[[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione
CID 126147705
(5S)-3-benzyl-5-[(5-bromo-2,4-diethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 126153714
5-[(3-bromo-4-methoxyphenyl)methylidene]-1-(2-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 2849948
(5Z)-5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-(2-chlorophenyl)-1,3-thiazolidine-2,4-dione
CID 126063353

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-(2-chlorophenyl)-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5R)-5-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-(2-chlorophenyl)-1,3-thiazolidine-2,4-dione (CID 126149833) is (5R)-5-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-(2-chlorophenyl)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5R)-5-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-(2-chlorophenyl)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5R)-5-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-(2-chlorophenyl)-1,3-thiazolidine-2,4-dione is COc1cc(Br)c(C[C@H]2SC(=O)N(c3ccccc3Cl)C2=O)cc1OC.
What is the InChIKey of (5R)-5-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-(2-chlorophenyl)-1,3-thiazolidine-2,4-dione?
The InChIKey is FQKXPKDEIDHFRT-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H15BrClNO4S/c1-24-14-7-10(11(19)9-15(14)25-2)8-16-17(22)21(18(23)26-16)13-6-4-3-5-12(13)20/h3-7,9,16H,8H2,1-2H3/t16-/m1/s1.
What are the key properties of (5R)-5-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-(2-chlorophenyl)-1,3-thiazolidine-2,4-dione?
(5R)-5-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-(2-chlorophenyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 456.75 g/mol, XLogP of 4.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-(2-chlorophenyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126149833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).