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

C20H24BrNO4S2 — CID 40837370

IUPAC(2S)-2-(3-bromo-4-methoxyphenyl)-3-(4-butoxyphenyl)sulfonyl-1,3-thiazolidine
SMILESCCCCOc1ccc(S(=O)(=O)N2CCS[C@H]2c2ccc(OC)c(Br)c2)cc1
InChIInChI=1S/C20H24BrNO4S2/c1-3-4-12-26-16-6-8-17(9-7-16)28(23,24)22-11-13-27-20(22)15-5-10-19(25-2)18(21)14-15/h5-10,14,20H,3-4,11-13H2,1-2H3/t20-/m0/s1
InChIKeyNGCZCKQESUPKIG-FQEVSTJZSA-N
MW486.45 g/mol
LogP5.07
Rot. Bonds8

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

(2S)-2-(3-bromo-4-methoxyphenyl)-3-(4-butoxyphenyl)sulfonyl-1,3-thiazolidine (PubChem CID 40837370) has the molecular formula C20H24BrNO4S2 and a molecular weight of 486.45 g/mol. Its IUPAC name is (2S)-2-(3-bromo-4-methoxyphenyl)-3-(4-butoxyphenyl)sulfonyl-1,3-thiazolidine.

Molecular Properties

Compound Name(2S)-2-(3-bromo-4-methoxyphenyl)-3-(4-butoxyphenyl)sulfonyl-1,3-thiazolidine
PubChem CID40837370
Molecular FormulaC20H24BrNO4S2
Molecular Weight486.45 g/mol
Exact Mass485.03
IUPAC Name(2S)-2-(3-bromo-4-methoxyphenyl)-3-(4-butoxyphenyl)sulfonyl-1,3-thiazolidine
SMILESCCCCOc1ccc(S(=O)(=O)N2CCS[C@H]2c2ccc(OC)c(Br)c2)cc1
InChIInChI=1S/C20H24BrNO4S2/c1-3-4-12-26-16-6-8-17(9-7-16)28(23,24)22-11-13-27-20(22)15-5-10-19(25-2)18(21)14-15/h5-10,14,20H,3-4,11-13H2,1-2H3/t20-/m0/s1
InChIKeyNGCZCKQESUPKIG-FQEVSTJZSA-N
XLogP5.07
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.45
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(3-bromo-4-methoxyphenyl)-3-(4-ethoxyphenyl)sulfonyl-1,3-thiazolidine
CID 1254845
(2S)-2-(3-bromo-4-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine
CID 1111374
2-(3-bromo-4-methoxyphenyl)-3-(4-phenoxyphenyl)sulfonyl-1,3-thiazolidine
CID 122329866
(2R)-2-(3-bromo-4-methoxyphenyl)-3-(4-iodophenyl)sulfonyl-1,3-thiazolidine
CID 98128921
(2R)-3-(4-butoxyphenyl)sulfonyl-2-(3-chlorophenyl)-1,3-thiazolidine
CID 40548155
(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
3-(4-butoxyphenyl)sulfonyl-2-(4-nitrophenyl)-1,3-thiazolidine
CID 3382694
(2R)-2-(4-bromophenyl)-3-(4-ethoxyphenyl)sulfonyl-1,3-thiazolidine
CID 1354636
(2S)-2-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine
CID 1111409
2-(3,4-dimethoxyphenyl)-3-(4-phenoxyphenyl)sulfonyl-1,3-thiazolidine
CID 122345675
(2S)-3-(4-bromophenyl)sulfonyl-2-(4-methoxy-3-nitrophenyl)-1,3-thiazolidine
CID 1125781

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-bromo-4-methoxyphenyl)-3-(4-butoxyphenyl)sulfonyl-1,3-thiazolidine?
The IUPAC name of (2S)-2-(3-bromo-4-methoxyphenyl)-3-(4-butoxyphenyl)sulfonyl-1,3-thiazolidine (CID 40837370) is (2S)-2-(3-bromo-4-methoxyphenyl)-3-(4-butoxyphenyl)sulfonyl-1,3-thiazolidine.
What is the SMILES notation for (2S)-2-(3-bromo-4-methoxyphenyl)-3-(4-butoxyphenyl)sulfonyl-1,3-thiazolidine?
The canonical SMILES for (2S)-2-(3-bromo-4-methoxyphenyl)-3-(4-butoxyphenyl)sulfonyl-1,3-thiazolidine is CCCCOc1ccc(S(=O)(=O)N2CCS[C@H]2c2ccc(OC)c(Br)c2)cc1.
What is the InChIKey of (2S)-2-(3-bromo-4-methoxyphenyl)-3-(4-butoxyphenyl)sulfonyl-1,3-thiazolidine?
The InChIKey is NGCZCKQESUPKIG-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H24BrNO4S2/c1-3-4-12-26-16-6-8-17(9-7-16)28(23,24)22-11-13-27-20(22)15-5-10-19(25-2)18(21)14-15/h5-10,14,20H,3-4,11-13H2,1-2H3/t20-/m0/s1.
What are the key properties of (2S)-2-(3-bromo-4-methoxyphenyl)-3-(4-butoxyphenyl)sulfonyl-1,3-thiazolidine?
(2S)-2-(3-bromo-4-methoxyphenyl)-3-(4-butoxyphenyl)sulfonyl-1,3-thiazolidine has a molecular weight of 486.45 g/mol, XLogP of 5.07, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-bromo-4-methoxyphenyl)-3-(4-butoxyphenyl)sulfonyl-1,3-thiazolidine is sourced from PubChem (CID 40837370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).