3-[2-(2-methylphenyl)acetyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid

C16H21NO3S — CID 63780312

IUPAC3-[2-(2-methylphenyl)acetyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
SMILESCc1ccccc1CC(=O)N1C(C(=O)O)CSC1C(C)C
InChIInChI=1S/C16H21NO3S/c1-10(2)15-17(13(9-21-15)16(19)20)14(18)8-12-7-5-4-6-11(12)3/h4-7,10,13,15H,8-9H2,1-3H3,(H,19,20)
InChIKeyXDPPVYMQSULXHJ-UHFFFAOYSA-N
MW307.41 g/mol
LogP2.55
Rot. Bonds4

About 3-[2-(2-methylphenyl)acetyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid

3-[2-(2-methylphenyl)acetyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 63780312) has the molecular formula C16H21NO3S and a molecular weight of 307.41 g/mol. Its IUPAC name is 3-[2-(2-methylphenyl)acetyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-[2-(2-methylphenyl)acetyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
PubChem CID63780312
Molecular FormulaC16H21NO3S
Molecular Weight307.41 g/mol
Exact Mass307.12
IUPAC Name3-[2-(2-methylphenyl)acetyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
SMILESCc1ccccc1CC(=O)N1C(C(=O)O)CSC1C(C)C
InChIInChI=1S/C16H21NO3S/c1-10(2)15-17(13(9-21-15)16(19)20)14(18)8-12-7-5-4-6-11(12)3/h4-7,10,13,15H,8-9H2,1-3H3,(H,19,20)
InChIKeyXDPPVYMQSULXHJ-UHFFFAOYSA-N
XLogP2.55
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(2-hydroxyphenyl)acetyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 80721584
3-[2-(4-fluorophenyl)acetyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 63780328
2-propan-2-yl-3-(2-pyridin-4-ylacetyl)-1,3-thiazolidine-4-carboxylic acid
CID 63780136
3-[2-(3-aminophenyl)acetyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 65350404
3-[2-(3-chlorophenyl)acetyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 63779623
3-[2-(cyclohexen-1-yl)acetyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 63779786
(2R,4S)-3-(2-chlorobenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 93033230
(2S,4S)-3-(2-fluorobenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 93033237
3-[2-(2-methoxyethoxy)acetyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 63781042
1-[2-(2-methylphenyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119107507
2-propan-2-yl-3-(1-propylpyrrole-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 63780308
3-[4-(methylamino)butanoyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 55235899

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methylphenyl)acetyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-[2-(2-methylphenyl)acetyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid (CID 63780312) is 3-[2-(2-methylphenyl)acetyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-[2-(2-methylphenyl)acetyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-[2-(2-methylphenyl)acetyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid is Cc1ccccc1CC(=O)N1C(C(=O)O)CSC1C(C)C.
What is the InChIKey of 3-[2-(2-methylphenyl)acetyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is XDPPVYMQSULXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-10(2)15-17(13(9-21-15)16(19)20)14(18)8-12-7-5-4-6-11(12)3/h4-7,10,13,15H,8-9H2,1-3H3,(H,19,20).
What are the key properties of 3-[2-(2-methylphenyl)acetyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid?
3-[2-(2-methylphenyl)acetyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 307.41 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methylphenyl)acetyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 63780312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).