[(2S)-2-amino-2-[5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-1,3-thiazol-2-yl]ethyl] dihydrogen phosphate

C24H22ClN2O5PS2 — CID 143625292

About [(2S)-2-amino-2-[5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-1,3-thiazol-2-yl]ethyl] dihydrogen phosphate

[(2S)-2-amino-2-[5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-1,3-thiazol-2-yl]ethyl] dihydrogen phosphate (PubChem CID 143625292) has the molecular formula C24H22ClN2O5PS2 and a molecular weight of 549.01 g/mol. Its IUPAC name is [(2S)-2-amino-2-[5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-1,3-thiazol-2-yl]ethyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [(2S)-2-amino-2-[5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-1,3-thiazol-2-yl]ethyl] dihydrogen phosphate
• PubChem CID: 143625292
• Molecular Formula: C24H22ClN2O5PS2
• Molecular Weight: 549.01 g/mol
• Exact Mass: 548.04
• IUPAC Name: [(2S)-2-amino-2-[5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-1,3-thiazol-2-yl]ethyl] dihydrogen phosphate
• SMILES: N[C@@H](COP(=O)(O)O)c1ncc(-c2ccc(Sc3cccc(OCc4ccccc4)c3)cc2Cl)s1
• InChI: InChI=1S/C24H22ClN2O5PS2/c25-21-12-19(34-18-8-4-7-17(11-18)31-14-16-5-2-1-3-6-16)9-10-20(21)23-13-27-24(35-23)22(26)15-32-33(28,29)30/h1-13,22H,14-15,26H2,(H2,28,29,30)/t22-/m0/s1
• InChIKey: GAQIGKHJOACTQI-QFIPXVFZSA-N
• XLogP: 6.30
• TPSA: 114.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.01
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-amino-2-[5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-1,3-thiazol-2-yl]ethyl] dihydrogen phosphate?

The IUPAC name of [(2S)-2-amino-2-[5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-1,3-thiazol-2-yl]ethyl] dihydrogen phosphate (CID 143625292) is [(2S)-2-amino-2-[5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-1,3-thiazol-2-yl]ethyl] dihydrogen phosphate.

What is the SMILES notation for [(2S)-2-amino-2-[5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-1,3-thiazol-2-yl]ethyl] dihydrogen phosphate?

The canonical SMILES for [(2S)-2-amino-2-[5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-1,3-thiazol-2-yl]ethyl] dihydrogen phosphate is N[C@@H](COP(=O)(O)O)c1ncc(-c2ccc(Sc3cccc(OCc4ccccc4)c3)cc2Cl)s1.

What is the InChIKey of [(2S)-2-amino-2-[5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-1,3-thiazol-2-yl]ethyl] dihydrogen phosphate?

The InChIKey is GAQIGKHJOACTQI-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H22ClN2O5PS2/c25-21-12-19(34-18-8-4-7-17(11-18)31-14-16-5-2-1-3-6-16)9-10-20(21)23-13-27-24(35-23)22(26)15-32-33(28,29)30/h1-13,22H,14-15,26H2,(H2,28,29,30)/t22-/m0/s1.

What are the key properties of [(2S)-2-amino-2-[5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-1,3-thiazol-2-yl]ethyl] dihydrogen phosphate?

[(2S)-2-amino-2-[5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-1,3-thiazol-2-yl]ethyl] dihydrogen phosphate has a molecular weight of 549.01 g/mol, XLogP of 6.30, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-amino-2-[5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-1,3-thiazol-2-yl]ethyl] dihydrogen phosphate is sourced from PubChem (CID 143625292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).