2-[(2S,5R,6S)-1-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-(hydroxymethyl)-7-oxo-5-phenyl-5,6-dihydro-2H-azepin-6-yl]acetic acid

C24H21ClN2O4S — CID 66587432

About 2-[(2S,5R,6S)-1-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-(hydroxymethyl)-7-oxo-5-phenyl-5,6-dihydro-2H-azepin-6-yl]acetic acid

2-[(2S,5R,6S)-1-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-(hydroxymethyl)-7-oxo-5-phenyl-5,6-dihydro-2H-azepin-6-yl]acetic acid (PubChem CID 66587432) has the molecular formula C24H21ClN2O4S and a molecular weight of 468.96 g/mol. Its IUPAC name is 2-[(2S,5R,6S)-1-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-(hydroxymethyl)-7-oxo-5-phenyl-5,6-dihydro-2H-azepin-6-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2S,5R,6S)-1-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-(hydroxymethyl)-7-oxo-5-phenyl-5,6-dihydro-2H-azepin-6-yl]acetic acid
• PubChem CID: 66587432
• Molecular Formula: C24H21ClN2O4S
• Molecular Weight: 468.96 g/mol
• Exact Mass: 468.09
• IUPAC Name: 2-[(2S,5R,6S)-1-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-(hydroxymethyl)-7-oxo-5-phenyl-5,6-dihydro-2H-azepin-6-yl]acetic acid
• SMILES: O=C(O)C[C@@H]1C(=O)N(c2nc(-c3ccccc3Cl)cs2)[C@H](CO)C=C[C@H]1c1ccccc1
• InChI: InChI=1S/C24H21ClN2O4S/c25-20-9-5-4-8-18(20)21-14-32-24(26-21)27-16(13-28)10-11-17(15-6-2-1-3-7-15)19(23(27)31)12-22(29)30/h1-11,14,16-17,19,28H,12-13H2,(H,29,30)/t16-,17-,19-/m0/s1
• InChIKey: NJXROSMVRGASBX-LNLFQRSKSA-N
• XLogP: 4.60
• TPSA: 90.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.96
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5R,6S)-1-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-(hydroxymethyl)-7-oxo-5-phenyl-5,6-dihydro-2H-azepin-6-yl]acetic acid?

The IUPAC name of 2-[(2S,5R,6S)-1-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-(hydroxymethyl)-7-oxo-5-phenyl-5,6-dihydro-2H-azepin-6-yl]acetic acid (CID 66587432) is 2-[(2S,5R,6S)-1-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-(hydroxymethyl)-7-oxo-5-phenyl-5,6-dihydro-2H-azepin-6-yl]acetic acid.

What is the SMILES notation for 2-[(2S,5R,6S)-1-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-(hydroxymethyl)-7-oxo-5-phenyl-5,6-dihydro-2H-azepin-6-yl]acetic acid?

The canonical SMILES for 2-[(2S,5R,6S)-1-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-(hydroxymethyl)-7-oxo-5-phenyl-5,6-dihydro-2H-azepin-6-yl]acetic acid is O=C(O)C[C@@H]1C(=O)N(c2nc(-c3ccccc3Cl)cs2)[C@H](CO)C=C[C@H]1c1ccccc1.

What is the InChIKey of 2-[(2S,5R,6S)-1-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-(hydroxymethyl)-7-oxo-5-phenyl-5,6-dihydro-2H-azepin-6-yl]acetic acid?

The InChIKey is NJXROSMVRGASBX-LNLFQRSKSA-N. The full InChI is InChI=1S/C24H21ClN2O4S/c25-20-9-5-4-8-18(20)21-14-32-24(26-21)27-16(13-28)10-11-17(15-6-2-1-3-7-15)19(23(27)31)12-22(29)30/h1-11,14,16-17,19,28H,12-13H2,(H,29,30)/t16-,17-,19-/m0/s1.

What are the key properties of 2-[(2S,5R,6S)-1-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-(hydroxymethyl)-7-oxo-5-phenyl-5,6-dihydro-2H-azepin-6-yl]acetic acid?

2-[(2S,5R,6S)-1-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-(hydroxymethyl)-7-oxo-5-phenyl-5,6-dihydro-2H-azepin-6-yl]acetic acid has a molecular weight of 468.96 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,5R,6S)-1-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-(hydroxymethyl)-7-oxo-5-phenyl-5,6-dihydro-2H-azepin-6-yl]acetic acid is sourced from PubChem (CID 66587432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).