(2S,4R)-3-acetyl-2-(4-bromophenyl)-1,3-thiazolidine-4-carboxylate

C12H11BrNO3S- — CID 6938818

IUPAC(2S,4R)-3-acetyl-2-(4-bromophenyl)-1,3-thiazolidine-4-carboxylate
SMILESCC(=O)N1[C@H](C(=O)[O-])CS[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C12H12BrNO3S/c1-7(15)14-10(12(16)17)6-18-11(14)8-2-4-9(13)5-3-8/h2-5,10-11H,6H2,1H3,(H,16,17)/p-1/t10-,11-/m0/s1
InChIKeyRQHDIPZZSXATDR-QWRGUYRKSA-M
MW329.20 g/mol
LogP1.16
Rot. Bonds2

About (2S,4R)-3-acetyl-2-(4-bromophenyl)-1,3-thiazolidine-4-carboxylate

(2S,4R)-3-acetyl-2-(4-bromophenyl)-1,3-thiazolidine-4-carboxylate (PubChem CID 6938818) has the molecular formula C12H11BrNO3S- and a molecular weight of 329.20 g/mol. Its IUPAC name is (2S,4R)-3-acetyl-2-(4-bromophenyl)-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Name(2S,4R)-3-acetyl-2-(4-bromophenyl)-1,3-thiazolidine-4-carboxylate
PubChem CID6938818
Molecular FormulaC12H11BrNO3S-
Molecular Weight329.20 g/mol
Exact Mass327.96
IUPAC Name(2S,4R)-3-acetyl-2-(4-bromophenyl)-1,3-thiazolidine-4-carboxylate
SMILESCC(=O)N1[C@H](C(=O)[O-])CS[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C12H12BrNO3S/c1-7(15)14-10(12(16)17)6-18-11(14)8-2-4-9(13)5-3-8/h2-5,10-11H,6H2,1H3,(H,16,17)/p-1/t10-,11-/m0/s1
InChIKeyRQHDIPZZSXATDR-QWRGUYRKSA-M
XLogP1.16
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.20
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2R,4R)-2-(4-bromophenyl)-4-(morpholine-4-carbonyl)-1,3-thiazolidin-3-yl]ethanone
CID 6611234
(2R,4R)-3-acetyl-2-(3-methylphenyl)-1,3-thiazolidine-4-carboxylate
CID 6948542
(2R,4R)-3-acetyl-2-phenyl-1,3-thiazolidine-4-carboxylic acid
CID 759136
(4R)-3-acetyl-2-(4-ethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 23877584
(2R,4S)-3-acetyl-2-(4-methylphenyl)-N-[(4-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
CID 7323795
(2S,4R)-3-acetyl-2-(4-methylphenyl)-N-[(4-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
CID 7323796
(2R,4R)-3-(4-bromobenzoyl)-2-phenyl-1,3-thiazolidine-4-carboxylic acid
CID 93033477
3-acetyl-2-(2-deuteriophenyl)-1,3-thiazolidine-4-carboxylic acid
CID 139903120
(2S,4S)-3-(3-chlorobenzoyl)-2-(4-methylphenyl)-1,3-thiazolidine-4-carboxylate
CID 6974036
(2S,4S)-3-acetyl-2-(3,4-dimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 7231223
(2S,4S)-3-(3,5-dimethoxybenzoyl)-2-phenyl-1,3-thiazolidine-4-carboxylate
CID 7330974
(2S,4S)-3-[2-(4-chlorophenyl)acetyl]-2-(4-fluorophenyl)-1,3-thiazolidine-4-carboxylate
CID 6961690

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-3-acetyl-2-(4-bromophenyl)-1,3-thiazolidine-4-carboxylate?
The IUPAC name of (2S,4R)-3-acetyl-2-(4-bromophenyl)-1,3-thiazolidine-4-carboxylate (CID 6938818) is (2S,4R)-3-acetyl-2-(4-bromophenyl)-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for (2S,4R)-3-acetyl-2-(4-bromophenyl)-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for (2S,4R)-3-acetyl-2-(4-bromophenyl)-1,3-thiazolidine-4-carboxylate is CC(=O)N1[C@H](C(=O)[O-])CS[C@H]1c1ccc(Br)cc1.
What is the InChIKey of (2S,4R)-3-acetyl-2-(4-bromophenyl)-1,3-thiazolidine-4-carboxylate?
The InChIKey is RQHDIPZZSXATDR-QWRGUYRKSA-M. The full InChI is InChI=1S/C12H12BrNO3S/c1-7(15)14-10(12(16)17)6-18-11(14)8-2-4-9(13)5-3-8/h2-5,10-11H,6H2,1H3,(H,16,17)/p-1/t10-,11-/m0/s1.
What are the key properties of (2S,4R)-3-acetyl-2-(4-bromophenyl)-1,3-thiazolidine-4-carboxylate?
(2S,4R)-3-acetyl-2-(4-bromophenyl)-1,3-thiazolidine-4-carboxylate has a molecular weight of 329.20 g/mol, XLogP of 1.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-3-acetyl-2-(4-bromophenyl)-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 6938818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).