[4-[(2S)-2-[[5-[3-(hydroxymethyl)phenyl]-1,3-oxazol-2-yl]amino]-2-(2-phenyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid;4-[(1S)-1-isothiocyanato-2-(4-nitrophenyl)ethyl]-2-phenyl-1,3-thiazole;bis([3-[2-[[(1S)-2-(4-nitrophenyl)-1-(2-phenyl-1,3-thiazol-4-yl)ethyl]amino]-1,3-oxazol-5-yl]phenyl]methanol)

C99H81N15O15S6 — CID 159532057

About [4-[(2S)-2-[[5-[3-(hydroxymethyl)phenyl]-1,3-oxazol-2-yl]amino]-2-(2-phenyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid;4-[(1S)-1-isothiocyanato-2-(4-nitrophenyl)ethyl]-2-phenyl-1,3-thiazole;bis([3-[2-[[(1S)-2-(4-nitrophenyl)-1-(2-phenyl-1,3-thiazol-4-yl)ethyl]amino]-1,3-oxazol-5-yl]phenyl]methanol)

[4-[(2S)-2-[[5-[3-(hydroxymethyl)phenyl]-1,3-oxazol-2-yl]amino]-2-(2-phenyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid;4-[(1S)-1-isothiocyanato-2-(4-nitrophenyl)ethyl]-2-phenyl-1,3-thiazole;bis([3-[2-[[(1S)-2-(4-nitrophenyl)-1-(2-phenyl-1,3-thiazol-4-yl)ethyl]amino]-1,3-oxazol-5-yl]phenyl]methanol) (PubChem CID 159532057) has the molecular formula C99H81N15O15S6 and a molecular weight of 1913.23 g/mol. Its IUPAC name is [4-[(2S)-2-[[5-[3-(hydroxymethyl)phenyl]-1,3-oxazol-2-yl]amino]-2-(2-phenyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid;4-[(1S)-1-isothiocyanato-2-(4-nitrophenyl)ethyl]-2-phenyl-1,3-thiazole;bis([3-[2-[[(1S)-2-(4-nitrophenyl)-1-(2-phenyl-1,3-thiazol-4-yl)ethyl]amino]-1,3-oxazol-5-yl]phenyl]methanol).

Molecular Properties

• Compound Name: [4-[(2S)-2-[[5-[3-(hydroxymethyl)phenyl]-1,3-oxazol-2-yl]amino]-2-(2-phenyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid;4-[(1S)-1-isothiocyanato-2-(4-nitrophenyl)ethyl]-2-phenyl-1,3-thiazole;bis([3-[2-[[(1S)-2-(4-nitrophenyl)-1-(2-phenyl-1,3-thiazol-4-yl)ethyl]amino]-1,3-oxazol-5-yl]phenyl]methanol)
• PubChem CID: 159532057
• Molecular Formula: C99H81N15O15S6
• Molecular Weight: 1913.23 g/mol
• Exact Mass: 1911.44
• IUPAC Name: [4-[(2S)-2-[[5-[3-(hydroxymethyl)phenyl]-1,3-oxazol-2-yl]amino]-2-(2-phenyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid;4-[(1S)-1-isothiocyanato-2-(4-nitrophenyl)ethyl]-2-phenyl-1,3-thiazole;bis([3-[2-[[(1S)-2-(4-nitrophenyl)-1-(2-phenyl-1,3-thiazol-4-yl)ethyl]amino]-1,3-oxazol-5-yl]phenyl]methanol)
• SMILES: O=S(=O)(O)Nc1ccc(C[C@H](Nc2ncc(-c3cccc(CO)c3)o2)c2csc(-c3ccccc3)n2)cc1.O=[N+]([O-])c1ccc(C[C@H](N=C=S)c2csc(-c3ccccc3)n2)cc1.O=[N+]([O-])c1ccc(C[C@H](Nc2ncc(-c3cccc(CO)c3)o2)c2csc(-c3ccccc3)n2)cc1.O=[N+]([O-])c1ccc(C[C@H](Nc2ncc(-c3cccc(CO)c3)o2)c2csc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C27H24N4O5S2.2C27H22N4O4S.C18H13N3O2S2/c32-16-19-5-4-8-21(13-19)25-15-28-27(36-25)30-23(14-18-9-11-22(12-10-18)31-38(33,34)35)24-17-37-26(29-24)20-6-2-1-3-7-20;2*32-16-19-5-4-8-21(13-19)25-15-28-27(35-25)30-23(14-18-9-11-22(12-10-18)31(33)34)24-17-36-26(29-24)20-6-2-1-3-7-20;22-21(23)15-8-6-13(7-9-15)10-16(19-12-24)17-11-25-18(20-17)14-4-2-1-3-5-14/h1-13,15,17,23,31-32H,14,16H2,(H,28,30)(H,33,34,35);2*1-13,15,17,23,32H,14,16H2,(H,28,30);1-9,11,16H,10H2/t3*23-;16-/m0000/s1
• InChIKey: MDCWRCYWQHFWCO-NRAYTUOYSA-N
• XLogP: 23.20
• TPSA: 434.61 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 30
• Rotatable Bonds: 34
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1913.23
LogP ≤ 5	23.20
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-[[5-[3-(hydroxymethyl)phenyl]-1,3-oxazol-2-yl]amino]-2-(2-phenyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid;4-[(1S)-1-isothiocyanato-2-(4-nitrophenyl)ethyl]-2-phenyl-1,3-thiazole;bis([3-[2-[[(1S)-2-(4-nitrophenyl)-1-(2-phenyl-1,3-thiazol-4-yl)ethyl]amino]-1,3-oxazol-5-yl]phenyl]methanol)?

The IUPAC name of [4-[(2S)-2-[[5-[3-(hydroxymethyl)phenyl]-1,3-oxazol-2-yl]amino]-2-(2-phenyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid;4-[(1S)-1-isothiocyanato-2-(4-nitrophenyl)ethyl]-2-phenyl-1,3-thiazole;bis([3-[2-[[(1S)-2-(4-nitrophenyl)-1-(2-phenyl-1,3-thiazol-4-yl)ethyl]amino]-1,3-oxazol-5-yl]phenyl]methanol) (CID 159532057) is [4-[(2S)-2-[[5-[3-(hydroxymethyl)phenyl]-1,3-oxazol-2-yl]amino]-2-(2-phenyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid;4-[(1S)-1-isothiocyanato-2-(4-nitrophenyl)ethyl]-2-phenyl-1,3-thiazole;bis([3-[2-[[(1S)-2-(4-nitrophenyl)-1-(2-phenyl-1,3-thiazol-4-yl)ethyl]amino]-1,3-oxazol-5-yl]phenyl]methanol).

What is the SMILES notation for [4-[(2S)-2-[[5-[3-(hydroxymethyl)phenyl]-1,3-oxazol-2-yl]amino]-2-(2-phenyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid;4-[(1S)-1-isothiocyanato-2-(4-nitrophenyl)ethyl]-2-phenyl-1,3-thiazole;bis([3-[2-[[(1S)-2-(4-nitrophenyl)-1-(2-phenyl-1,3-thiazol-4-yl)ethyl]amino]-1,3-oxazol-5-yl]phenyl]methanol)?

The canonical SMILES for [4-[(2S)-2-[[5-[3-(hydroxymethyl)phenyl]-1,3-oxazol-2-yl]amino]-2-(2-phenyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid;4-[(1S)-1-isothiocyanato-2-(4-nitrophenyl)ethyl]-2-phenyl-1,3-thiazole;bis([3-[2-[[(1S)-2-(4-nitrophenyl)-1-(2-phenyl-1,3-thiazol-4-yl)ethyl]amino]-1,3-oxazol-5-yl]phenyl]methanol) is O=S(=O)(O)Nc1ccc(C[C@H](Nc2ncc(-c3cccc(CO)c3)o2)c2csc(-c3ccccc3)n2)cc1.O=[N+]([O-])c1ccc(C[C@H](N=C=S)c2csc(-c3ccccc3)n2)cc1.O=[N+]([O-])c1ccc(C[C@H](Nc2ncc(-c3cccc(CO)c3)o2)c2csc(-c3ccccc3)n2)cc1.O=[N+]([O-])c1ccc(C[C@H](Nc2ncc(-c3cccc(CO)c3)o2)c2csc(-c3ccccc3)n2)cc1.

What is the InChIKey of [4-[(2S)-2-[[5-[3-(hydroxymethyl)phenyl]-1,3-oxazol-2-yl]amino]-2-(2-phenyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid;4-[(1S)-1-isothiocyanato-2-(4-nitrophenyl)ethyl]-2-phenyl-1,3-thiazole;bis([3-[2-[[(1S)-2-(4-nitrophenyl)-1-(2-phenyl-1,3-thiazol-4-yl)ethyl]amino]-1,3-oxazol-5-yl]phenyl]methanol)?

The InChIKey is MDCWRCYWQHFWCO-NRAYTUOYSA-N. The full InChI is InChI=1S/C27H24N4O5S2.2C27H22N4O4S.C18H13N3O2S2/c32-16-19-5-4-8-21(13-19)25-15-28-27(36-25)30-23(14-18-9-11-22(12-10-18)31-38(33,34)35)24-17-37-26(29-24)20-6-2-1-3-7-20;2*32-16-19-5-4-8-21(13-19)25-15-28-27(35-25)30-23(14-18-9-11-22(12-10-18)31(33)34)24-17-36-26(29-24)20-6-2-1-3-7-20;22-21(23)15-8-6-13(7-9-15)10-16(19-12-24)17-11-25-18(20-17)14-4-2-1-3-5-14/h1-13,15,17,23,31-32H,14,16H2,(H,28,30)(H,33,34,35);2*1-13,15,17,23,32H,14,16H2,(H,28,30);1-9,11,16H,10H2/t3*23-;16-/m0000/s1.

What are the key properties of [4-[(2S)-2-[[5-[3-(hydroxymethyl)phenyl]-1,3-oxazol-2-yl]amino]-2-(2-phenyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid;4-[(1S)-1-isothiocyanato-2-(4-nitrophenyl)ethyl]-2-phenyl-1,3-thiazole;bis([3-[2-[[(1S)-2-(4-nitrophenyl)-1-(2-phenyl-1,3-thiazol-4-yl)ethyl]amino]-1,3-oxazol-5-yl]phenyl]methanol)?

[4-[(2S)-2-[[5-[3-(hydroxymethyl)phenyl]-1,3-oxazol-2-yl]amino]-2-(2-phenyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid;4-[(1S)-1-isothiocyanato-2-(4-nitrophenyl)ethyl]-2-phenyl-1,3-thiazole;bis([3-[2-[[(1S)-2-(4-nitrophenyl)-1-(2-phenyl-1,3-thiazol-4-yl)ethyl]amino]-1,3-oxazol-5-yl]phenyl]methanol) has a molecular weight of 1913.23 g/mol, XLogP of 23.20, 34 rotatable bonds, 8 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S)-2-[[5-[3-(hydroxymethyl)phenyl]-1,3-oxazol-2-yl]amino]-2-(2-phenyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid;4-[(1S)-1-isothiocyanato-2-(4-nitrophenyl)ethyl]-2-phenyl-1,3-thiazole;bis([3-[2-[[(1S)-2-(4-nitrophenyl)-1-(2-phenyl-1,3-thiazol-4-yl)ethyl]amino]-1,3-oxazol-5-yl]phenyl]methanol) is sourced from PubChem (CID 159532057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).