4-[(1S)-1-isothiocyanato-2-(4-nitrophenyl)ethyl]-2-phenyl-1,3-thiazole;methyl 2-isocyanoacetate;[5-[[(1S)-2-(4-nitrophenyl)-1-(2-phenyl-1,3-thiazol-4-yl)ethyl]amino]-1,3-thiazol-4-yl]methyl formate

C44H36N8O8S4 — CID 157064043

About 4-[(1S)-1-isothiocyanato-2-(4-nitrophenyl)ethyl]-2-phenyl-1,3-thiazole;methyl 2-isocyanoacetate;[5-[[(1S)-2-(4-nitrophenyl)-1-(2-phenyl-1,3-thiazol-4-yl)ethyl]amino]-1,3-thiazol-4-yl]methyl formate

4-[(1S)-1-isothiocyanato-2-(4-nitrophenyl)ethyl]-2-phenyl-1,3-thiazole;methyl 2-isocyanoacetate;[5-[[(1S)-2-(4-nitrophenyl)-1-(2-phenyl-1,3-thiazol-4-yl)ethyl]amino]-1,3-thiazol-4-yl]methyl formate (PubChem CID 157064043) has the molecular formula C44H36N8O8S4 and a molecular weight of 933.09 g/mol. Its IUPAC name is 4-[(1S)-1-isothiocyanato-2-(4-nitrophenyl)ethyl]-2-phenyl-1,3-thiazole;methyl 2-isocyanoacetate;[5-[[(1S)-2-(4-nitrophenyl)-1-(2-phenyl-1,3-thiazol-4-yl)ethyl]amino]-1,3-thiazol-4-yl]methyl formate.

Molecular Properties

• Compound Name: 4-[(1S)-1-isothiocyanato-2-(4-nitrophenyl)ethyl]-2-phenyl-1,3-thiazole;methyl 2-isocyanoacetate;[5-[[(1S)-2-(4-nitrophenyl)-1-(2-phenyl-1,3-thiazol-4-yl)ethyl]amino]-1,3-thiazol-4-yl]methyl formate
• PubChem CID: 157064043
• Molecular Formula: C44H36N8O8S4
• Molecular Weight: 933.09 g/mol
• Exact Mass: 932.15
• IUPAC Name: 4-[(1S)-1-isothiocyanato-2-(4-nitrophenyl)ethyl]-2-phenyl-1,3-thiazole;methyl 2-isocyanoacetate;[5-[[(1S)-2-(4-nitrophenyl)-1-(2-phenyl-1,3-thiazol-4-yl)ethyl]amino]-1,3-thiazol-4-yl]methyl formate
• SMILES: O=COCc1ncsc1N[C@@H](Cc1ccc([N+](=O)[O-])cc1)c1csc(-c2ccccc2)n1.O=[N+]([O-])c1ccc(C[C@H](N=C=S)c2csc(-c3ccccc3)n2)cc1.[C-]#[N+]CC(=O)OC
• InChI: InChI=1S/C22H18N4O4S2.C18H13N3O2S2.C4H5NO2/c27-14-30-11-19-22(32-13-23-19)24-18(10-15-6-8-17(9-7-15)26(28)29)20-12-31-21(25-20)16-4-2-1-3-5-16;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;1-5-3-4(6)7-2/h1-9,12-14,18,24H,10-11H2;1-9,11,16H,10H2;3H2,2H3/t18-;16-;/m00./s1
• InChIKey: ABQWRXUPUCDCCB-QCKCWSEZSA-N
• XLogP: 10.43
• TPSA: 206.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	933.09
LogP ≤ 5	10.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-isothiocyanato-2-(4-nitrophenyl)ethyl]-2-phenyl-1,3-thiazole;methyl 2-isocyanoacetate;[5-[[(1S)-2-(4-nitrophenyl)-1-(2-phenyl-1,3-thiazol-4-yl)ethyl]amino]-1,3-thiazol-4-yl]methyl formate?

The IUPAC name of 4-[(1S)-1-isothiocyanato-2-(4-nitrophenyl)ethyl]-2-phenyl-1,3-thiazole;methyl 2-isocyanoacetate;[5-[[(1S)-2-(4-nitrophenyl)-1-(2-phenyl-1,3-thiazol-4-yl)ethyl]amino]-1,3-thiazol-4-yl]methyl formate (CID 157064043) is 4-[(1S)-1-isothiocyanato-2-(4-nitrophenyl)ethyl]-2-phenyl-1,3-thiazole;methyl 2-isocyanoacetate;[5-[[(1S)-2-(4-nitrophenyl)-1-(2-phenyl-1,3-thiazol-4-yl)ethyl]amino]-1,3-thiazol-4-yl]methyl formate.

What is the SMILES notation for 4-[(1S)-1-isothiocyanato-2-(4-nitrophenyl)ethyl]-2-phenyl-1,3-thiazole;methyl 2-isocyanoacetate;[5-[[(1S)-2-(4-nitrophenyl)-1-(2-phenyl-1,3-thiazol-4-yl)ethyl]amino]-1,3-thiazol-4-yl]methyl formate?

The canonical SMILES for 4-[(1S)-1-isothiocyanato-2-(4-nitrophenyl)ethyl]-2-phenyl-1,3-thiazole;methyl 2-isocyanoacetate;[5-[[(1S)-2-(4-nitrophenyl)-1-(2-phenyl-1,3-thiazol-4-yl)ethyl]amino]-1,3-thiazol-4-yl]methyl formate is O=COCc1ncsc1N[C@@H](Cc1ccc([N+](=O)[O-])cc1)c1csc(-c2ccccc2)n1.O=[N+]([O-])c1ccc(C[C@H](N=C=S)c2csc(-c3ccccc3)n2)cc1.[C-]#[N+]CC(=O)OC.

What is the InChIKey of 4-[(1S)-1-isothiocyanato-2-(4-nitrophenyl)ethyl]-2-phenyl-1,3-thiazole;methyl 2-isocyanoacetate;[5-[[(1S)-2-(4-nitrophenyl)-1-(2-phenyl-1,3-thiazol-4-yl)ethyl]amino]-1,3-thiazol-4-yl]methyl formate?

The InChIKey is ABQWRXUPUCDCCB-QCKCWSEZSA-N. The full InChI is InChI=1S/C22H18N4O4S2.C18H13N3O2S2.C4H5NO2/c27-14-30-11-19-22(32-13-23-19)24-18(10-15-6-8-17(9-7-15)26(28)29)20-12-31-21(25-20)16-4-2-1-3-5-16;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;1-5-3-4(6)7-2/h1-9,12-14,18,24H,10-11H2;1-9,11,16H,10H2;3H2,2H3/t18-;16-;/m00./s1.

What are the key properties of 4-[(1S)-1-isothiocyanato-2-(4-nitrophenyl)ethyl]-2-phenyl-1,3-thiazole;methyl 2-isocyanoacetate;[5-[[(1S)-2-(4-nitrophenyl)-1-(2-phenyl-1,3-thiazol-4-yl)ethyl]amino]-1,3-thiazol-4-yl]methyl formate?

4-[(1S)-1-isothiocyanato-2-(4-nitrophenyl)ethyl]-2-phenyl-1,3-thiazole;methyl 2-isocyanoacetate;[5-[[(1S)-2-(4-nitrophenyl)-1-(2-phenyl-1,3-thiazol-4-yl)ethyl]amino]-1,3-thiazol-4-yl]methyl formate has a molecular weight of 933.09 g/mol, XLogP of 10.43, 17 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S)-1-isothiocyanato-2-(4-nitrophenyl)ethyl]-2-phenyl-1,3-thiazole;methyl 2-isocyanoacetate;[5-[[(1S)-2-(4-nitrophenyl)-1-(2-phenyl-1,3-thiazol-4-yl)ethyl]amino]-1,3-thiazol-4-yl]methyl formate is sourced from PubChem (CID 157064043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).