3-(benzenesulfonyl)-2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidine

C16H16BrNO3S2 — CID 3129113

IUPAC3-(benzenesulfonyl)-2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidine
SMILESCOc1ccc(C2SCCN2S(=O)(=O)c2ccccc2)cc1Br
InChIInChI=1S/C16H16BrNO3S2/c1-21-15-8-7-12(11-14(15)17)16-18(9-10-22-16)23(19,20)13-5-3-2-4-6-13/h2-8,11,16H,9-10H2,1H3
InChIKeyYBNMBHWPJCMTNR-UHFFFAOYSA-N
MW414.35 g/mol
LogP3.89
Rot. Bonds4

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

3-(benzenesulfonyl)-2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidine (PubChem CID 3129113) has the molecular formula C16H16BrNO3S2 and a molecular weight of 414.35 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidine.

Molecular Properties

Compound Name3-(benzenesulfonyl)-2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidine
PubChem CID3129113
Molecular FormulaC16H16BrNO3S2
Molecular Weight414.35 g/mol
Exact Mass412.98
IUPAC Name3-(benzenesulfonyl)-2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidine
SMILESCOc1ccc(C2SCCN2S(=O)(=O)c2ccccc2)cc1Br
InChIInChI=1S/C16H16BrNO3S2/c1-21-15-8-7-12(11-14(15)17)16-18(9-10-22-16)23(19,20)13-5-3-2-4-6-13/h2-8,11,16H,9-10H2,1H3
InChIKeyYBNMBHWPJCMTNR-UHFFFAOYSA-N
XLogP3.89
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.35
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidine?
The IUPAC name of 3-(benzenesulfonyl)-2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidine (CID 3129113) is 3-(benzenesulfonyl)-2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidine.
What is the SMILES notation for 3-(benzenesulfonyl)-2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidine?
The canonical SMILES for 3-(benzenesulfonyl)-2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidine is COc1ccc(C2SCCN2S(=O)(=O)c2ccccc2)cc1Br.
What is the InChIKey of 3-(benzenesulfonyl)-2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidine?
The InChIKey is YBNMBHWPJCMTNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO3S2/c1-21-15-8-7-12(11-14(15)17)16-18(9-10-22-16)23(19,20)13-5-3-2-4-6-13/h2-8,11,16H,9-10H2,1H3.
What are the key properties of 3-(benzenesulfonyl)-2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidine?
3-(benzenesulfonyl)-2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidine has a molecular weight of 414.35 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidine is sourced from PubChem (CID 3129113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).