3-[(3-bromo-5-methylphenyl)carbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid

C14H17BrN2O3S — CID 107576560

IUPAC3-[(3-bromo-5-methylphenyl)carbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCC1SCC(C(=O)O)N1C(=O)Nc1cc(C)cc(Br)c1
InChIInChI=1S/C14H17BrN2O3S/c1-3-12-17(11(7-21-12)13(18)19)14(20)16-10-5-8(2)4-9(15)6-10/h4-6,11-12H,3,7H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyGKQAXFGZHOFYLU-UHFFFAOYSA-N
MW373.27 g/mol
LogP3.53
Rot. Bonds3

About 3-[(3-bromo-5-methylphenyl)carbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid

3-[(3-bromo-5-methylphenyl)carbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 107576560) has the molecular formula C14H17BrN2O3S and a molecular weight of 373.27 g/mol. Its IUPAC name is 3-[(3-bromo-5-methylphenyl)carbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-[(3-bromo-5-methylphenyl)carbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID107576560
Molecular FormulaC14H17BrN2O3S
Molecular Weight373.27 g/mol
Exact Mass372.01
IUPAC Name3-[(3-bromo-5-methylphenyl)carbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCC1SCC(C(=O)O)N1C(=O)Nc1cc(C)cc(Br)c1
InChIInChI=1S/C14H17BrN2O3S/c1-3-12-17(11(7-21-12)13(18)19)14(20)16-10-5-8(2)4-9(15)6-10/h4-6,11-12H,3,7H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyGKQAXFGZHOFYLU-UHFFFAOYSA-N
XLogP3.53
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.27
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-bromo-4-fluorophenyl)carbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid
CID 104780153
3-[(3,4-dichlorophenyl)carbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid
CID 63782084
3-[(2-chloro-5-methylphenyl)carbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid
CID 107627932
3-(3,5-dibromobenzoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid
CID 107971445
3-[(2-bromophenyl)carbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid
CID 63781929
3-[(4-cyanophenyl)carbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid
CID 63780153
3-(3,5-dimethylbenzoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid
CID 63792348
2-ethyl-3-(ethylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
CID 63792402
2-ethyl-3-[(3-fluoro-2-methylphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 63779580
2-ethyl-3-(thiadiazol-5-ylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
CID 114913090
2-ethyl-3-(1,3-thiazol-2-ylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
CID 63791180
3-[(2-chloro-4-fluorophenyl)carbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid
CID 63780135

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-5-methylphenyl)carbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-[(3-bromo-5-methylphenyl)carbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid (CID 107576560) is 3-[(3-bromo-5-methylphenyl)carbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-[(3-bromo-5-methylphenyl)carbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-[(3-bromo-5-methylphenyl)carbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid is CCC1SCC(C(=O)O)N1C(=O)Nc1cc(C)cc(Br)c1.
What is the InChIKey of 3-[(3-bromo-5-methylphenyl)carbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is GKQAXFGZHOFYLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O3S/c1-3-12-17(11(7-21-12)13(18)19)14(20)16-10-5-8(2)4-9(15)6-10/h4-6,11-12H,3,7H2,1-2H3,(H,16,20)(H,18,19).
What are the key properties of 3-[(3-bromo-5-methylphenyl)carbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid?
3-[(3-bromo-5-methylphenyl)carbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 373.27 g/mol, XLogP of 3.53, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-5-methylphenyl)carbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 107576560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).