(4S)-2-(4-bromo-2-fluorophenyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid

C11H11BrFNO2S — CID 107774044

IUPAC(4S)-2-(4-bromo-2-fluorophenyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC1(c2ccc(Br)cc2F)N[C@@H](C(=O)O)CS1
InChIInChI=1S/C11H11BrFNO2S/c1-11(14-9(5-17-11)10(15)16)7-3-2-6(12)4-8(7)13/h2-4,9,14H,5H2,1H3,(H,15,16)/t9-,11?/m1/s1
InChIKeyJMCGTUCSRWOXRI-BFHBGLAWSA-N
MW320.18 g/mol
LogP2.55
Rot. Bonds2

About (4S)-2-(4-bromo-2-fluorophenyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid

(4S)-2-(4-bromo-2-fluorophenyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 107774044) has the molecular formula C11H11BrFNO2S and a molecular weight of 320.18 g/mol. Its IUPAC name is (4S)-2-(4-bromo-2-fluorophenyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4S)-2-(4-bromo-2-fluorophenyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID107774044
Molecular FormulaC11H11BrFNO2S
Molecular Weight320.18 g/mol
Exact Mass318.97
IUPAC Name(4S)-2-(4-bromo-2-fluorophenyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC1(c2ccc(Br)cc2F)N[C@@H](C(=O)O)CS1
InChIInChI=1S/C11H11BrFNO2S/c1-11(14-9(5-17-11)10(15)16)7-3-2-6(12)4-8(7)13/h2-4,9,14H,5H2,1H3,(H,15,16)/t9-,11?/m1/s1
InChIKeyJMCGTUCSRWOXRI-BFHBGLAWSA-N
XLogP2.55
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.18
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-2-(4-bromo-2-fluorophenyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (4S)-2-(4-bromo-2-fluorophenyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid (CID 107774044) is (4S)-2-(4-bromo-2-fluorophenyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (4S)-2-(4-bromo-2-fluorophenyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (4S)-2-(4-bromo-2-fluorophenyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid is CC1(c2ccc(Br)cc2F)N[C@@H](C(=O)O)CS1.
What is the InChIKey of (4S)-2-(4-bromo-2-fluorophenyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is JMCGTUCSRWOXRI-BFHBGLAWSA-N. The full InChI is InChI=1S/C11H11BrFNO2S/c1-11(14-9(5-17-11)10(15)16)7-3-2-6(12)4-8(7)13/h2-4,9,14H,5H2,1H3,(H,15,16)/t9-,11?/m1/s1.
What are the key properties of (4S)-2-(4-bromo-2-fluorophenyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid?
(4S)-2-(4-bromo-2-fluorophenyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 320.18 g/mol, XLogP of 2.55, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-(4-bromo-2-fluorophenyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 107774044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).