(4R)-3-[4-(4-bromophenyl)-4-oxobutanoyl]-1,3-thiazolidine-4-carboxylic acid

C14H14BrNO4S — CID 70534232

IUPAC(4R)-3-[4-(4-bromophenyl)-4-oxobutanoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(CCC(=O)N1CSC[C@H]1C(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C14H14BrNO4S/c15-10-3-1-9(2-4-10)12(17)5-6-13(18)16-8-21-7-11(16)14(19)20/h1-4,11H,5-8H2,(H,19,20)/t11-/m0/s1
InChIKeyVGNNUDOVEGWVQS-NSHDSACASA-N
MW372.24 g/mol
LogP2.40
Rot. Bonds5

About (4R)-3-[4-(4-bromophenyl)-4-oxobutanoyl]-1,3-thiazolidine-4-carboxylic acid

(4R)-3-[4-(4-bromophenyl)-4-oxobutanoyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 70534232) has the molecular formula C14H14BrNO4S and a molecular weight of 372.24 g/mol. Its IUPAC name is (4R)-3-[4-(4-bromophenyl)-4-oxobutanoyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4R)-3-[4-(4-bromophenyl)-4-oxobutanoyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID70534232
Molecular FormulaC14H14BrNO4S
Molecular Weight372.24 g/mol
Exact Mass370.98
IUPAC Name(4R)-3-[4-(4-bromophenyl)-4-oxobutanoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(CCC(=O)N1CSC[C@H]1C(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C14H14BrNO4S/c15-10-3-1-9(2-4-10)12(17)5-6-13(18)16-8-21-7-11(16)14(19)20/h1-4,11H,5-8H2,(H,19,20)/t11-/m0/s1
InChIKeyVGNNUDOVEGWVQS-NSHDSACASA-N
XLogP2.40
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.24
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-aminopropanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 61157082
(4R)-3-[1-(4-bromophenyl)cyclopropanecarbonyl]-1,3-thiazolidine-4-carboxylic acid
CID 61144833
(4R)-3-(3-phenylsulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 61143162
3-(3,5-dibromobenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 107971194
(4R)-3-[3-(4-chlorophenyl)sulfanylpropanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 61144837
(4R)-3-(2-aminoacetyl)-1,3-thiazolidine-4-carboxylic acid
CID 61161157
(4R)-3-(2-chloroacetyl)-1,3-thiazolidine-4-carboxylic acid
CID 93494384
3-(5-bromo-2-chlorobenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 43359168
3-[2-[(4-methylbenzoyl)amino]acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 43359216
3-[3-(4-methylphenyl)sulfanylpropanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 43172225
(4S)-3-benzoyl-1,3-thiazolidine-4-carboxylic acid
CID 11882190
3-(7-aminoheptanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 61158002

Frequently Asked Questions

What is the IUPAC name of (4R)-3-[4-(4-bromophenyl)-4-oxobutanoyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (4R)-3-[4-(4-bromophenyl)-4-oxobutanoyl]-1,3-thiazolidine-4-carboxylic acid (CID 70534232) is (4R)-3-[4-(4-bromophenyl)-4-oxobutanoyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (4R)-3-[4-(4-bromophenyl)-4-oxobutanoyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (4R)-3-[4-(4-bromophenyl)-4-oxobutanoyl]-1,3-thiazolidine-4-carboxylic acid is O=C(CCC(=O)N1CSC[C@H]1C(=O)O)c1ccc(Br)cc1.
What is the InChIKey of (4R)-3-[4-(4-bromophenyl)-4-oxobutanoyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is VGNNUDOVEGWVQS-NSHDSACASA-N. The full InChI is InChI=1S/C14H14BrNO4S/c15-10-3-1-9(2-4-10)12(17)5-6-13(18)16-8-21-7-11(16)14(19)20/h1-4,11H,5-8H2,(H,19,20)/t11-/m0/s1.
What are the key properties of (4R)-3-[4-(4-bromophenyl)-4-oxobutanoyl]-1,3-thiazolidine-4-carboxylic acid?
(4R)-3-[4-(4-bromophenyl)-4-oxobutanoyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 372.24 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[4-(4-bromophenyl)-4-oxobutanoyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 70534232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).