3-(3-amino-4-methylbenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid

C13H16N2O3S — CID 63792511

IUPAC3-(3-amino-4-methylbenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
SMILESCc1ccc(C(=O)N2C(C)SCC2C(=O)O)cc1N
InChIInChI=1S/C13H16N2O3S/c1-7-3-4-9(5-10(7)14)12(16)15-8(2)19-6-11(15)13(17)18/h3-5,8,11H,6,14H2,1-2H3,(H,17,18)
InChIKeyIJNRZXLQKWEWCC-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.57
Rot. Bonds2

About 3-(3-amino-4-methylbenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid

3-(3-amino-4-methylbenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 63792511) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 3-(3-amino-4-methylbenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-(3-amino-4-methylbenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID63792511
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name3-(3-amino-4-methylbenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
SMILESCc1ccc(C(=O)N2C(C)SCC2C(=O)O)cc1N
InChIInChI=1S/C13H16N2O3S/c1-7-3-4-9(5-10(7)14)12(16)15-8(2)19-6-11(15)13(17)18/h3-5,8,11H,6,14H2,1-2H3,(H,17,18)
InChIKeyIJNRZXLQKWEWCC-UHFFFAOYSA-N
XLogP1.57
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-(4-fluoro-3-methylbenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63792472
3-(4-carbamoylbenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63793205
3-(4-iodobenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63791430
3-(4-fluorobenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63792654
3-(4-bromo-3-chlorobenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 81290888
3-(3-chloro-4-iodobenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 103219146
2-methyl-3-(pyridazine-4-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 104669661
2-methyl-3-(5-methylfuran-3-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 114819012
3-(3,5-difluorobenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63793201
3-(3-fluoro-4-methoxybenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63792333
2-methyl-3-(3-methylthiophene-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 63792326
1-(3-amino-4-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 61159154

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-4-methylbenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-(3-amino-4-methylbenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid (CID 63792511) is 3-(3-amino-4-methylbenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-(3-amino-4-methylbenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-(3-amino-4-methylbenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid is Cc1ccc(C(=O)N2C(C)SCC2C(=O)O)cc1N.
What is the InChIKey of 3-(3-amino-4-methylbenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is IJNRZXLQKWEWCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-7-3-4-9(5-10(7)14)12(16)15-8(2)19-6-11(15)13(17)18/h3-5,8,11H,6,14H2,1-2H3,(H,17,18).
What are the key properties of 3-(3-amino-4-methylbenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid?
3-(3-amino-4-methylbenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 280.35 g/mol, XLogP of 1.57, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-4-methylbenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 63792511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).