3-[2-(4-bromophenyl)-2-oxoethyl]-2-[(4-chlorophenyl)sulfonylmethylidene]-1,3-thiazolidin-4-one

C18H13BrClNO4S2 — CID 4967141

IUPAC3-[2-(4-bromophenyl)-2-oxoethyl]-2-[(4-chlorophenyl)sulfonylmethylidene]-1,3-thiazolidin-4-one
SMILESO=C(CN1C(=O)CSC1=CS(=O)(=O)c1ccc(Cl)cc1)c1ccc(Br)cc1
InChIInChI=1S/C18H13BrClNO4S2/c19-13-3-1-12(2-4-13)16(22)9-21-17(23)10-26-18(21)11-27(24,25)15-7-5-14(20)6-8-15/h1-8,11H,9-10H2
InChIKeyAELJXKHLWQEDJH-UHFFFAOYSA-N
MW486.80 g/mol
LogP4.13
Rot. Bonds5

About 3-[2-(4-bromophenyl)-2-oxoethyl]-2-[(4-chlorophenyl)sulfonylmethylidene]-1,3-thiazolidin-4-one

3-[2-(4-bromophenyl)-2-oxoethyl]-2-[(4-chlorophenyl)sulfonylmethylidene]-1,3-thiazolidin-4-one (PubChem CID 4967141) has the molecular formula C18H13BrClNO4S2 and a molecular weight of 486.80 g/mol. Its IUPAC name is 3-[2-(4-bromophenyl)-2-oxoethyl]-2-[(4-chlorophenyl)sulfonylmethylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-[2-(4-bromophenyl)-2-oxoethyl]-2-[(4-chlorophenyl)sulfonylmethylidene]-1,3-thiazolidin-4-one
PubChem CID4967141
Molecular FormulaC18H13BrClNO4S2
Molecular Weight486.80 g/mol
Exact Mass484.92
IUPAC Name3-[2-(4-bromophenyl)-2-oxoethyl]-2-[(4-chlorophenyl)sulfonylmethylidene]-1,3-thiazolidin-4-one
SMILESO=C(CN1C(=O)CSC1=CS(=O)(=O)c1ccc(Cl)cc1)c1ccc(Br)cc1
InChIInChI=1S/C18H13BrClNO4S2/c19-13-3-1-12(2-4-13)16(22)9-21-17(23)10-26-18(21)11-27(24,25)15-7-5-14(20)6-8-15/h1-8,11H,9-10H2
InChIKeyAELJXKHLWQEDJH-UHFFFAOYSA-N
XLogP4.13
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.80
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-bromophenyl)-2-oxoethyl]-2-[(4-chlorophenyl)sulfonylmethylidene]-1,3-thiazolidin-4-one?
The IUPAC name of 3-[2-(4-bromophenyl)-2-oxoethyl]-2-[(4-chlorophenyl)sulfonylmethylidene]-1,3-thiazolidin-4-one (CID 4967141) is 3-[2-(4-bromophenyl)-2-oxoethyl]-2-[(4-chlorophenyl)sulfonylmethylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-[2-(4-bromophenyl)-2-oxoethyl]-2-[(4-chlorophenyl)sulfonylmethylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for 3-[2-(4-bromophenyl)-2-oxoethyl]-2-[(4-chlorophenyl)sulfonylmethylidene]-1,3-thiazolidin-4-one is O=C(CN1C(=O)CSC1=CS(=O)(=O)c1ccc(Cl)cc1)c1ccc(Br)cc1.
What is the InChIKey of 3-[2-(4-bromophenyl)-2-oxoethyl]-2-[(4-chlorophenyl)sulfonylmethylidene]-1,3-thiazolidin-4-one?
The InChIKey is AELJXKHLWQEDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrClNO4S2/c19-13-3-1-12(2-4-13)16(22)9-21-17(23)10-26-18(21)11-27(24,25)15-7-5-14(20)6-8-15/h1-8,11H,9-10H2.
What are the key properties of 3-[2-(4-bromophenyl)-2-oxoethyl]-2-[(4-chlorophenyl)sulfonylmethylidene]-1,3-thiazolidin-4-one?
3-[2-(4-bromophenyl)-2-oxoethyl]-2-[(4-chlorophenyl)sulfonylmethylidene]-1,3-thiazolidin-4-one has a molecular weight of 486.80 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-bromophenyl)-2-oxoethyl]-2-[(4-chlorophenyl)sulfonylmethylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 4967141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).