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

C17H18BrNO3S2 — CID 1111374

IUPAC(2S)-2-(3-bromo-4-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine
SMILESCOc1ccc([C@@H]2SCCN2S(=O)(=O)c2ccc(C)cc2)cc1Br
InChIInChI=1S/C17H18BrNO3S2/c1-12-3-6-14(7-4-12)24(20,21)19-9-10-23-17(19)13-5-8-16(22-2)15(18)11-13/h3-8,11,17H,9-10H2,1-2H3/t17-/m0/s1
InChIKeyZXYJBPIIFLLMDU-KRWDZBQOSA-N
MW428.37 g/mol
LogP4.20
Rot. Bonds4

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

(2S)-2-(3-bromo-4-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine (PubChem CID 1111374) has the molecular formula C17H18BrNO3S2 and a molecular weight of 428.37 g/mol. Its IUPAC name is (2S)-2-(3-bromo-4-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine.

Molecular Properties

Compound Name(2S)-2-(3-bromo-4-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine
PubChem CID1111374
Molecular FormulaC17H18BrNO3S2
Molecular Weight428.37 g/mol
Exact Mass426.99
IUPAC Name(2S)-2-(3-bromo-4-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine
SMILESCOc1ccc([C@@H]2SCCN2S(=O)(=O)c2ccc(C)cc2)cc1Br
InChIInChI=1S/C17H18BrNO3S2/c1-12-3-6-14(7-4-12)24(20,21)19-9-10-23-17(19)13-5-8-16(22-2)15(18)11-13/h3-8,11,17H,9-10H2,1-2H3/t17-/m0/s1
InChIKeyZXYJBPIIFLLMDU-KRWDZBQOSA-N
XLogP4.20
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.37
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(3-bromo-4-methoxyphenyl)-3-(4-iodophenyl)sulfonyl-1,3-thiazolidine
CID 98128921
(2S)-2-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine
CID 1111409
(2S)-2-(3-bromo-4-methoxyphenyl)-3-(3-methylphenyl)sulfonyl-1,3-thiazolidine
CID 1247727
(2R)-2-(3-bromo-4-methoxyphenyl)-3-(3-methylphenyl)sulfonyl-1,3-thiazolidine
CID 1247730
(2R)-2-(3-bromo-4-methoxyphenyl)-3-(4-ethoxyphenyl)sulfonyl-1,3-thiazolidine
CID 1254845
2-(3-bromo-4-methoxyphenyl)-3-(4-phenoxyphenyl)sulfonyl-1,3-thiazolidine
CID 122329866
(2S)-2-(3-bromo-4-methoxyphenyl)-3-(4-butoxyphenyl)sulfonyl-1,3-thiazolidine
CID 40837370
2-(5-bromo-2-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine
CID 3785998
2-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine
CID 2858670
(2S)-3-(4-bromophenyl)sulfonyl-2-(4-methoxy-3-nitrophenyl)-1,3-thiazolidine
CID 1125781
2-(2,5-dimethoxyphenyl)-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine
CID 3144172
6-[[2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidin-3-yl]sulfonyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
CID 122329994

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-bromo-4-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine?
The IUPAC name of (2S)-2-(3-bromo-4-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine (CID 1111374) is (2S)-2-(3-bromo-4-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine.
What is the SMILES notation for (2S)-2-(3-bromo-4-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine?
The canonical SMILES for (2S)-2-(3-bromo-4-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine is COc1ccc([C@@H]2SCCN2S(=O)(=O)c2ccc(C)cc2)cc1Br.
What is the InChIKey of (2S)-2-(3-bromo-4-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine?
The InChIKey is ZXYJBPIIFLLMDU-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H18BrNO3S2/c1-12-3-6-14(7-4-12)24(20,21)19-9-10-23-17(19)13-5-8-16(22-2)15(18)11-13/h3-8,11,17H,9-10H2,1-2H3/t17-/m0/s1.
What are the key properties of (2S)-2-(3-bromo-4-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine?
(2S)-2-(3-bromo-4-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine has a molecular weight of 428.37 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-bromo-4-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine is sourced from PubChem (CID 1111374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).