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

C13H14NO3S- — CID 6948542

IUPAC(2R,4R)-3-acetyl-2-(3-methylphenyl)-1,3-thiazolidine-4-carboxylate
SMILESCC(=O)N1[C@@H](c2cccc(C)c2)SC[C@H]1C(=O)[O-]
InChIInChI=1S/C13H15NO3S/c1-8-4-3-5-10(6-8)12-14(9(2)15)11(7-18-12)13(16)17/h3-6,11-12H,7H2,1-2H3,(H,16,17)/p-1/t11-,12+/m0/s1
InChIKeyNSPMXKUWUQZFIF-NWDGAFQWSA-M
MW264.33 g/mol
LogP0.71
Rot. Bonds2

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

(2R,4R)-3-acetyl-2-(3-methylphenyl)-1,3-thiazolidine-4-carboxylate (PubChem CID 6948542) has the molecular formula C13H14NO3S- and a molecular weight of 264.33 g/mol. Its IUPAC name is (2R,4R)-3-acetyl-2-(3-methylphenyl)-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Name(2R,4R)-3-acetyl-2-(3-methylphenyl)-1,3-thiazolidine-4-carboxylate
PubChem CID6948542
Molecular FormulaC13H14NO3S-
Molecular Weight264.33 g/mol
Exact Mass264.07
IUPAC Name(2R,4R)-3-acetyl-2-(3-methylphenyl)-1,3-thiazolidine-4-carboxylate
SMILESCC(=O)N1[C@@H](c2cccc(C)c2)SC[C@H]1C(=O)[O-]
InChIInChI=1S/C13H15NO3S/c1-8-4-3-5-10(6-8)12-14(9(2)15)11(7-18-12)13(16)17/h3-6,11-12H,7H2,1-2H3,(H,16,17)/p-1/t11-,12+/m0/s1
InChIKeyNSPMXKUWUQZFIF-NWDGAFQWSA-M
XLogP0.71
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4R)-3-acetyl-2-(4-bromophenyl)-1,3-thiazolidine-4-carboxylate
CID 6938818
(2R,4R)-3-acetyl-2-phenyl-1,3-thiazolidine-4-carboxylic acid
CID 759136
(2S,4R)-3-butanoyl-2-(3-fluorophenyl)-1,3-thiazolidine-4-carboxylate
CID 6945941
(2S,4S)-3-(3-chlorobenzoyl)-2-(4-methylphenyl)-1,3-thiazolidine-4-carboxylate
CID 6974036
3-acetyl-2-(2-deuteriophenyl)-1,3-thiazolidine-4-carboxylic acid
CID 139903120
(2R,4S)-3-acetyl-2-(4-methylphenyl)-N-[(4-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
CID 7323795
(2R,4S)-3-acetyl-N-cyclohexyl-2-phenyl-1,3-thiazolidine-4-carboxamide
CID 809786
3-acetyl-2-(2,6-dichlorophenyl)-1,3-thiazolidine-4-carboxylic acid
CID 19579691
(2R)-2-(3-methoxyphenyl)-1,3-thiazolidine-3,4-dicarboxylic acid
CID 90789628
(2S,4S)-3-(cyclohexanecarbonyl)-2-(3,4-dimethoxyphenyl)-1,3-thiazolidine-4-carboxylate
CID 7430050
(2S,4S)-3-[2-[(3-methylphenyl)carbamoylamino]acetyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid
CID 67713201
(2R,4R)-2-(2-chlorophenyl)-3-(4-methylbenzoyl)-1,3-thiazolidine-4-carboxylate
CID 7044378

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-3-acetyl-2-(3-methylphenyl)-1,3-thiazolidine-4-carboxylate?
The IUPAC name of (2R,4R)-3-acetyl-2-(3-methylphenyl)-1,3-thiazolidine-4-carboxylate (CID 6948542) is (2R,4R)-3-acetyl-2-(3-methylphenyl)-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for (2R,4R)-3-acetyl-2-(3-methylphenyl)-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for (2R,4R)-3-acetyl-2-(3-methylphenyl)-1,3-thiazolidine-4-carboxylate is CC(=O)N1[C@@H](c2cccc(C)c2)SC[C@H]1C(=O)[O-].
What is the InChIKey of (2R,4R)-3-acetyl-2-(3-methylphenyl)-1,3-thiazolidine-4-carboxylate?
The InChIKey is NSPMXKUWUQZFIF-NWDGAFQWSA-M. The full InChI is InChI=1S/C13H15NO3S/c1-8-4-3-5-10(6-8)12-14(9(2)15)11(7-18-12)13(16)17/h3-6,11-12H,7H2,1-2H3,(H,16,17)/p-1/t11-,12+/m0/s1.
What are the key properties of (2R,4R)-3-acetyl-2-(3-methylphenyl)-1,3-thiazolidine-4-carboxylate?
(2R,4R)-3-acetyl-2-(3-methylphenyl)-1,3-thiazolidine-4-carboxylate has a molecular weight of 264.33 g/mol, XLogP of 0.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-3-acetyl-2-(3-methylphenyl)-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 6948542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).