3-[2-(2-amino-2,3-dihydro-1,3-thiazol-5-yl)ethyl]-1-(benzhydrylcarbamoyl)-4-oxoazetidine-2-carboxylic acid

C23H24N4O4S — CID 174178764

IUPAC3-[2-(2-amino-2,3-dihydro-1,3-thiazol-5-yl)ethyl]-1-(benzhydrylcarbamoyl)-4-oxoazetidine-2-carboxylic acid
SMILESNC1NC=C(CCC2C(=O)N(C(=O)NC(c3ccccc3)c3ccccc3)C2C(=O)O)S1
InChIInChI=1S/C23H24N4O4S/c24-22-25-13-16(32-22)11-12-17-19(21(29)30)27(20(17)28)23(31)26-18(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-10,13,17-19,22,25H,11-12,24H2,(H,26,31)(H,29,30)
InChIKeyZHIIPYXXQLLVDO-UHFFFAOYSA-N
MW452.54 g/mol
LogP2.60
Rot. Bonds7

About 3-[2-(2-amino-2,3-dihydro-1,3-thiazol-5-yl)ethyl]-1-(benzhydrylcarbamoyl)-4-oxoazetidine-2-carboxylic acid

3-[2-(2-amino-2,3-dihydro-1,3-thiazol-5-yl)ethyl]-1-(benzhydrylcarbamoyl)-4-oxoazetidine-2-carboxylic acid (PubChem CID 174178764) has the molecular formula C23H24N4O4S and a molecular weight of 452.54 g/mol. Its IUPAC name is 3-[2-(2-amino-2,3-dihydro-1,3-thiazol-5-yl)ethyl]-1-(benzhydrylcarbamoyl)-4-oxoazetidine-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-(2-amino-2,3-dihydro-1,3-thiazol-5-yl)ethyl]-1-(benzhydrylcarbamoyl)-4-oxoazetidine-2-carboxylic acid
PubChem CID174178764
Molecular FormulaC23H24N4O4S
Molecular Weight452.54 g/mol
Exact Mass452.15
IUPAC Name3-[2-(2-amino-2,3-dihydro-1,3-thiazol-5-yl)ethyl]-1-(benzhydrylcarbamoyl)-4-oxoazetidine-2-carboxylic acid
SMILESNC1NC=C(CCC2C(=O)N(C(=O)NC(c3ccccc3)c3ccccc3)C2C(=O)O)S1
InChIInChI=1S/C23H24N4O4S/c24-22-25-13-16(32-22)11-12-17-19(21(29)30)27(20(17)28)23(31)26-18(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-10,13,17-19,22,25H,11-12,24H2,(H,26,31)(H,29,30)
InChIKeyZHIIPYXXQLLVDO-UHFFFAOYSA-N
XLogP2.60
TPSA124.76 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 52.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-amino-2,3-dihydro-1,3-thiazol-5-yl)ethyl]-1-(benzhydrylcarbamoyl)-4-oxoazetidine-2-carboxylic acid?
The IUPAC name of 3-[2-(2-amino-2,3-dihydro-1,3-thiazol-5-yl)ethyl]-1-(benzhydrylcarbamoyl)-4-oxoazetidine-2-carboxylic acid (CID 174178764) is 3-[2-(2-amino-2,3-dihydro-1,3-thiazol-5-yl)ethyl]-1-(benzhydrylcarbamoyl)-4-oxoazetidine-2-carboxylic acid.
What is the SMILES notation for 3-[2-(2-amino-2,3-dihydro-1,3-thiazol-5-yl)ethyl]-1-(benzhydrylcarbamoyl)-4-oxoazetidine-2-carboxylic acid?
The canonical SMILES for 3-[2-(2-amino-2,3-dihydro-1,3-thiazol-5-yl)ethyl]-1-(benzhydrylcarbamoyl)-4-oxoazetidine-2-carboxylic acid is NC1NC=C(CCC2C(=O)N(C(=O)NC(c3ccccc3)c3ccccc3)C2C(=O)O)S1.
What is the InChIKey of 3-[2-(2-amino-2,3-dihydro-1,3-thiazol-5-yl)ethyl]-1-(benzhydrylcarbamoyl)-4-oxoazetidine-2-carboxylic acid?
The InChIKey is ZHIIPYXXQLLVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O4S/c24-22-25-13-16(32-22)11-12-17-19(21(29)30)27(20(17)28)23(31)26-18(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-10,13,17-19,22,25H,11-12,24H2,(H,26,31)(H,29,30).
What are the key properties of 3-[2-(2-amino-2,3-dihydro-1,3-thiazol-5-yl)ethyl]-1-(benzhydrylcarbamoyl)-4-oxoazetidine-2-carboxylic acid?
3-[2-(2-amino-2,3-dihydro-1,3-thiazol-5-yl)ethyl]-1-(benzhydrylcarbamoyl)-4-oxoazetidine-2-carboxylic acid has a molecular weight of 452.54 g/mol, XLogP of 2.60, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-amino-2,3-dihydro-1,3-thiazol-5-yl)ethyl]-1-(benzhydrylcarbamoyl)-4-oxoazetidine-2-carboxylic acid is sourced from PubChem (CID 174178764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).