2-(3-bromo-4-methoxyphenyl)-3-(4-phenoxyphenyl)sulfonyl-1,3-thiazolidine

C22H20BrNO4S2 — CID 122329866

IUPAC2-(3-bromo-4-methoxyphenyl)-3-(4-phenoxyphenyl)sulfonyl-1,3-thiazolidine
SMILESCOc1ccc(C2SCCN2S(=O)(=O)c2ccc(Oc3ccccc3)cc2)cc1Br
InChIInChI=1S/C22H20BrNO4S2/c1-27-21-12-7-16(15-20(21)23)22-24(13-14-29-22)30(25,26)19-10-8-18(9-11-19)28-17-5-3-2-4-6-17/h2-12,15,22H,13-14H2,1H3
InChIKeyUVMGYNYIUCGVCD-UHFFFAOYSA-N
MW506.44 g/mol
LogP5.69
Rot. Bonds6

About 2-(3-bromo-4-methoxyphenyl)-3-(4-phenoxyphenyl)sulfonyl-1,3-thiazolidine

2-(3-bromo-4-methoxyphenyl)-3-(4-phenoxyphenyl)sulfonyl-1,3-thiazolidine (PubChem CID 122329866) has the molecular formula C22H20BrNO4S2 and a molecular weight of 506.44 g/mol. Its IUPAC name is 2-(3-bromo-4-methoxyphenyl)-3-(4-phenoxyphenyl)sulfonyl-1,3-thiazolidine.

Molecular Properties

Compound Name2-(3-bromo-4-methoxyphenyl)-3-(4-phenoxyphenyl)sulfonyl-1,3-thiazolidine
PubChem CID122329866
Molecular FormulaC22H20BrNO4S2
Molecular Weight506.44 g/mol
Exact Mass505.00
IUPAC Name2-(3-bromo-4-methoxyphenyl)-3-(4-phenoxyphenyl)sulfonyl-1,3-thiazolidine
SMILESCOc1ccc(C2SCCN2S(=O)(=O)c2ccc(Oc3ccccc3)cc2)cc1Br
InChIInChI=1S/C22H20BrNO4S2/c1-27-21-12-7-16(15-20(21)23)22-24(13-14-29-22)30(25,26)19-10-8-18(9-11-19)28-17-5-3-2-4-6-17/h2-12,15,22H,13-14H2,1H3
InChIKeyUVMGYNYIUCGVCD-UHFFFAOYSA-N
XLogP5.69
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.44
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-methoxyphenyl)-3-(4-phenoxyphenyl)sulfonyl-1,3-thiazolidine?
The IUPAC name of 2-(3-bromo-4-methoxyphenyl)-3-(4-phenoxyphenyl)sulfonyl-1,3-thiazolidine (CID 122329866) is 2-(3-bromo-4-methoxyphenyl)-3-(4-phenoxyphenyl)sulfonyl-1,3-thiazolidine.
What is the SMILES notation for 2-(3-bromo-4-methoxyphenyl)-3-(4-phenoxyphenyl)sulfonyl-1,3-thiazolidine?
The canonical SMILES for 2-(3-bromo-4-methoxyphenyl)-3-(4-phenoxyphenyl)sulfonyl-1,3-thiazolidine is COc1ccc(C2SCCN2S(=O)(=O)c2ccc(Oc3ccccc3)cc2)cc1Br.
What is the InChIKey of 2-(3-bromo-4-methoxyphenyl)-3-(4-phenoxyphenyl)sulfonyl-1,3-thiazolidine?
The InChIKey is UVMGYNYIUCGVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrNO4S2/c1-27-21-12-7-16(15-20(21)23)22-24(13-14-29-22)30(25,26)19-10-8-18(9-11-19)28-17-5-3-2-4-6-17/h2-12,15,22H,13-14H2,1H3.
What are the key properties of 2-(3-bromo-4-methoxyphenyl)-3-(4-phenoxyphenyl)sulfonyl-1,3-thiazolidine?
2-(3-bromo-4-methoxyphenyl)-3-(4-phenoxyphenyl)sulfonyl-1,3-thiazolidine has a molecular weight of 506.44 g/mol, XLogP of 5.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-methoxyphenyl)-3-(4-phenoxyphenyl)sulfonyl-1,3-thiazolidine is sourced from PubChem (CID 122329866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).