3-[4-(2-bromophenyl)-5-methyl-1,3-thiazol-2-yl]thiolane 1,1-dioxide

C14H14BrNO2S2 — CID 115338666

IUPAC3-[4-(2-bromophenyl)-5-methyl-1,3-thiazol-2-yl]thiolane 1,1-dioxide
SMILESCc1sc(C2CCS(=O)(=O)C2)nc1-c1ccccc1Br
InChIInChI=1S/C14H14BrNO2S2/c1-9-13(11-4-2-3-5-12(11)15)16-14(19-9)10-6-7-20(17,18)8-10/h2-5,10H,6-8H2,1H3
InChIKeyPMSIKISLFVEVAG-UHFFFAOYSA-N
MW372.31 g/mol
LogP3.78
Rot. Bonds2

About 3-[4-(2-bromophenyl)-5-methyl-1,3-thiazol-2-yl]thiolane 1,1-dioxide

3-[4-(2-bromophenyl)-5-methyl-1,3-thiazol-2-yl]thiolane 1,1-dioxide (PubChem CID 115338666) has the molecular formula C14H14BrNO2S2 and a molecular weight of 372.31 g/mol. Its IUPAC name is 3-[4-(2-bromophenyl)-5-methyl-1,3-thiazol-2-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[4-(2-bromophenyl)-5-methyl-1,3-thiazol-2-yl]thiolane 1,1-dioxide
PubChem CID115338666
Molecular FormulaC14H14BrNO2S2
Molecular Weight372.31 g/mol
Exact Mass370.96
IUPAC Name3-[4-(2-bromophenyl)-5-methyl-1,3-thiazol-2-yl]thiolane 1,1-dioxide
SMILESCc1sc(C2CCS(=O)(=O)C2)nc1-c1ccccc1Br
InChIInChI=1S/C14H14BrNO2S2/c1-9-13(11-4-2-3-5-12(11)15)16-14(19-9)10-6-7-20(17,18)8-10/h2-5,10H,6-8H2,1H3
InChIKeyPMSIKISLFVEVAG-UHFFFAOYSA-N
XLogP3.78
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.31
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-bromophenyl)-5-methyl-2-(4-methylcyclohexyl)-1,3-thiazole
CID 79839844
4-(2-bromophenyl)-2-(3-ethylcyclohexyl)-5-methyl-1,3-thiazole
CID 79834211
4-(2-bromophenyl)-5-methyl-2-(thian-2-yl)-1,3-thiazole
CID 80639079
ethyl 2-(1,1-dioxothiolan-3-yl)-5-methyl-1,3-thiazole-4-carboxylate
CID 116526256
4-(2-bromophenyl)-5-methyl-2-(pyrrolidin-2-ylmethyl)-1,3-thiazole
CID 116829049
4-(2-bromophenyl)-2-(cyclopentylsulfanylmethyl)-5-methyl-1,3-thiazole
CID 79839949
[2-(1,1-dioxothiolan-3-yl)-4-methyl-1,3-thiazol-5-yl]methanamine
CID 115337336
4-(2-bromophenyl)-5-methyl-2-piperidin-1-yl-1,3-thiazole
CID 79838993
1-[2-(1,1-dioxothiolan-3-yl)-4-methyl-1,3-thiazol-5-yl]-N-methylethanamine
CID 115337095
4-(2-bromophenyl)-2-(2-fluoro-3-methylphenyl)-5-methyl-1,3-thiazole
CID 107113804
2-(1,1-dioxothiolan-3-yl)-1,3-thiazol-4-ol
CID 130501450
(3R)-3-[3-(3-chloro-2-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]thiolane 1,1-dioxide
CID 97496812

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-bromophenyl)-5-methyl-1,3-thiazol-2-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[4-(2-bromophenyl)-5-methyl-1,3-thiazol-2-yl]thiolane 1,1-dioxide (CID 115338666) is 3-[4-(2-bromophenyl)-5-methyl-1,3-thiazol-2-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[4-(2-bromophenyl)-5-methyl-1,3-thiazol-2-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[4-(2-bromophenyl)-5-methyl-1,3-thiazol-2-yl]thiolane 1,1-dioxide is Cc1sc(C2CCS(=O)(=O)C2)nc1-c1ccccc1Br.
What is the InChIKey of 3-[4-(2-bromophenyl)-5-methyl-1,3-thiazol-2-yl]thiolane 1,1-dioxide?
The InChIKey is PMSIKISLFVEVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO2S2/c1-9-13(11-4-2-3-5-12(11)15)16-14(19-9)10-6-7-20(17,18)8-10/h2-5,10H,6-8H2,1H3.
What are the key properties of 3-[4-(2-bromophenyl)-5-methyl-1,3-thiazol-2-yl]thiolane 1,1-dioxide?
3-[4-(2-bromophenyl)-5-methyl-1,3-thiazol-2-yl]thiolane 1,1-dioxide has a molecular weight of 372.31 g/mol, XLogP of 3.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-bromophenyl)-5-methyl-1,3-thiazol-2-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 115338666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).