2-[[2-[[(2S)-2-(2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]ethyl dihydrogen phosphate

C22H23N2O7PS — CID 71292898

About 2-[[2-[[(2S)-2-(2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]ethyl dihydrogen phosphate

2-[[2-[[(2S)-2-(2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]ethyl dihydrogen phosphate (PubChem CID 71292898) has the molecular formula C22H23N2O7PS and a molecular weight of 490.47 g/mol. Its IUPAC name is 2-[[2-[[(2S)-2-(2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]ethyl dihydrogen phosphate.

Molecular Properties

• Compound Name: 2-[[2-[[(2S)-2-(2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]ethyl dihydrogen phosphate
• PubChem CID: 71292898
• Molecular Formula: C22H23N2O7PS
• Molecular Weight: 490.47 g/mol
• Exact Mass: 490.10
• IUPAC Name: 2-[[2-[[(2S)-2-(2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]ethyl dihydrogen phosphate
• SMILES: Cc1ccccc1[C@@H]1CCc2cc(Oc3ncc(C(=O)NCCOP(=O)(O)O)s3)ccc2O1
• InChI: InChI=1S/C22H23N2O7PS/c1-14-4-2-3-5-17(14)19-8-6-15-12-16(7-9-18(15)31-19)30-22-24-13-20(33-22)21(25)23-10-11-29-32(26,27)28/h2-5,7,9,12-13,19H,6,8,10-11H2,1H3,(H,23,25)(H2,26,27,28)/t19-/m0/s1
• InChIKey: UZLPFCIFXVIRKX-IBGZPJMESA-N
• XLogP: 4.15
• TPSA: 127.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.47
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(2S)-2-(2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]ethyl dihydrogen phosphate?

The IUPAC name of 2-[[2-[[(2S)-2-(2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]ethyl dihydrogen phosphate (CID 71292898) is 2-[[2-[[(2S)-2-(2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]ethyl dihydrogen phosphate.

What is the SMILES notation for 2-[[2-[[(2S)-2-(2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]ethyl dihydrogen phosphate?

The canonical SMILES for 2-[[2-[[(2S)-2-(2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]ethyl dihydrogen phosphate is Cc1ccccc1[C@@H]1CCc2cc(Oc3ncc(C(=O)NCCOP(=O)(O)O)s3)ccc2O1.

What is the InChIKey of 2-[[2-[[(2S)-2-(2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]ethyl dihydrogen phosphate?

The InChIKey is UZLPFCIFXVIRKX-IBGZPJMESA-N. The full InChI is InChI=1S/C22H23N2O7PS/c1-14-4-2-3-5-17(14)19-8-6-15-12-16(7-9-18(15)31-19)30-22-24-13-20(33-22)21(25)23-10-11-29-32(26,27)28/h2-5,7,9,12-13,19H,6,8,10-11H2,1H3,(H,23,25)(H2,26,27,28)/t19-/m0/s1.

What are the key properties of 2-[[2-[[(2S)-2-(2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]ethyl dihydrogen phosphate?

2-[[2-[[(2S)-2-(2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]ethyl dihydrogen phosphate has a molecular weight of 490.47 g/mol, XLogP of 4.15, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[(2S)-2-(2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]ethyl dihydrogen phosphate is sourced from PubChem (CID 71292898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).