1-(3-bromobenzoyl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2,4-dicarboxylic acid

C20H21BrN2O5S — CID 22737067

IUPAC1-(3-bromobenzoyl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2,4-dicarboxylic acid
SMILESCC(C)CC1(C(=O)O)CC(C(=O)O)C(c2nccs2)N1C(=O)c1cccc(Br)c1
InChIInChI=1S/C20H21BrN2O5S/c1-11(2)9-20(19(27)28)10-14(18(25)26)15(16-22-6-7-29-16)23(20)17(24)12-4-3-5-13(21)8-12/h3-8,11,14-15H,9-10H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyHCTYGGJFTZLOSP-UHFFFAOYSA-N
MW481.37 g/mol
LogP4.06
Rot. Bonds6

About 1-(3-bromobenzoyl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2,4-dicarboxylic acid

1-(3-bromobenzoyl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2,4-dicarboxylic acid (PubChem CID 22737067) has the molecular formula C20H21BrN2O5S and a molecular weight of 481.37 g/mol. Its IUPAC name is 1-(3-bromobenzoyl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2,4-dicarboxylic acid.

Molecular Properties

Compound Name1-(3-bromobenzoyl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2,4-dicarboxylic acid
PubChem CID22737067
Molecular FormulaC20H21BrN2O5S
Molecular Weight481.37 g/mol
Exact Mass480.04
IUPAC Name1-(3-bromobenzoyl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2,4-dicarboxylic acid
SMILESCC(C)CC1(C(=O)O)CC(C(=O)O)C(c2nccs2)N1C(=O)c1cccc(Br)c1
InChIInChI=1S/C20H21BrN2O5S/c1-11(2)9-20(19(27)28)10-14(18(25)26)15(16-22-6-7-29-16)23(20)17(24)12-4-3-5-13(21)8-12/h3-8,11,14-15H,9-10H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyHCTYGGJFTZLOSP-UHFFFAOYSA-N
XLogP4.06
TPSA107.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.37
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromobenzoyl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2,4-dicarboxylic acid?
The IUPAC name of 1-(3-bromobenzoyl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2,4-dicarboxylic acid (CID 22737067) is 1-(3-bromobenzoyl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2,4-dicarboxylic acid.
What is the SMILES notation for 1-(3-bromobenzoyl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2,4-dicarboxylic acid?
The canonical SMILES for 1-(3-bromobenzoyl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2,4-dicarboxylic acid is CC(C)CC1(C(=O)O)CC(C(=O)O)C(c2nccs2)N1C(=O)c1cccc(Br)c1.
What is the InChIKey of 1-(3-bromobenzoyl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2,4-dicarboxylic acid?
The InChIKey is HCTYGGJFTZLOSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O5S/c1-11(2)9-20(19(27)28)10-14(18(25)26)15(16-22-6-7-29-16)23(20)17(24)12-4-3-5-13(21)8-12/h3-8,11,14-15H,9-10H2,1-2H3,(H,25,26)(H,27,28).
What are the key properties of 1-(3-bromobenzoyl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2,4-dicarboxylic acid?
1-(3-bromobenzoyl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2,4-dicarboxylic acid has a molecular weight of 481.37 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromobenzoyl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2,4-dicarboxylic acid is sourced from PubChem (CID 22737067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).