[(Z)-[2-[4-[4-[4-[2-[2-[(Z)-N-acetyloxy-C-[4-[4-(2-methylbenzoyl)phenyl]sulfanylbenzoyl]carbonimidoyl]-6-nitrophenyl]morpholin-4-yl]benzoyl]phenyl]sulfanylphenyl]-2-hydroxy-1-(2-methyl-3-nitrophenyl)ethylidene]amino] acetate

C64H51N5O13S2 — CID 172922265

About [(Z)-[2-[4-[4-[4-[2-[2-[(Z)-N-acetyloxy-C-[4-[4-(2-methylbenzoyl)phenyl]sulfanylbenzoyl]carbonimidoyl]-6-nitrophenyl]morpholin-4-yl]benzoyl]phenyl]sulfanylphenyl]-2-hydroxy-1-(2-methyl-3-nitrophenyl)ethylidene]amino] acetate

[(Z)-[2-[4-[4-[4-[2-[2-[(Z)-N-acetyloxy-C-[4-[4-(2-methylbenzoyl)phenyl]sulfanylbenzoyl]carbonimidoyl]-6-nitrophenyl]morpholin-4-yl]benzoyl]phenyl]sulfanylphenyl]-2-hydroxy-1-(2-methyl-3-nitrophenyl)ethylidene]amino] acetate (PubChem CID 172922265) has the molecular formula C64H51N5O13S2 and a molecular weight of 1162.27 g/mol. Its IUPAC name is [(Z)-[2-[4-[4-[4-[2-[2-[(Z)-N-acetyloxy-C-[4-[4-(2-methylbenzoyl)phenyl]sulfanylbenzoyl]carbonimidoyl]-6-nitrophenyl]morpholin-4-yl]benzoyl]phenyl]sulfanylphenyl]-2-hydroxy-1-(2-methyl-3-nitrophenyl)ethylidene]amino] acetate.

Molecular Properties

• Compound Name: [(Z)-[2-[4-[4-[4-[2-[2-[(Z)-N-acetyloxy-C-[4-[4-(2-methylbenzoyl)phenyl]sulfanylbenzoyl]carbonimidoyl]-6-nitrophenyl]morpholin-4-yl]benzoyl]phenyl]sulfanylphenyl]-2-hydroxy-1-(2-methyl-3-nitrophenyl)ethylidene]amino] acetate
• PubChem CID: 172922265
• Molecular Formula: C64H51N5O13S2
• Molecular Weight: 1162.27 g/mol
• Exact Mass: 1161.29
• IUPAC Name: [(Z)-[2-[4-[4-[4-[2-[2-[(Z)-N-acetyloxy-C-[4-[4-(2-methylbenzoyl)phenyl]sulfanylbenzoyl]carbonimidoyl]-6-nitrophenyl]morpholin-4-yl]benzoyl]phenyl]sulfanylphenyl]-2-hydroxy-1-(2-methyl-3-nitrophenyl)ethylidene]amino] acetate
• SMILES: CC(=O)O/N=C(\C(=O)c1ccc(Sc2ccc(C(=O)c3ccccc3C)cc2)cc1)c1cccc([N+](=O)[O-])c1C1CN(c2ccc(C(=O)c3ccc(Sc4ccc(C(O)/C(=N\OC(C)=O)c5cccc([N+](=O)[O-])c5C)cc4)cc3)cc2)CCO1
• InChI: InChI=1S/C64H51N5O13S2/c1-38-9-5-6-10-52(38)62(73)44-19-29-49(30-20-44)84-51-33-23-46(24-34-51)64(75)60(66-82-41(4)71)54-12-8-14-56(69(78)79)58(54)57-37-67(35-36-80-57)47-25-15-42(16-26-47)61(72)43-17-27-48(28-18-43)83-50-31-21-45(22-32-50)63(74)59(65-81-40(3)70)53-11-7-13-55(39(53)2)68(76)77/h5-34,57,63,74H,35-37H2,1-4H3/b65-59-,66-60-
• InChIKey: XAPSRPLBWPMEPQ-XVYOIFRPSA-N
• XLogP: 12.61
• TPSA: 247.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 20
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1162.27
LogP ≤ 5	12.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(Z)-[2-[4-[4-[4-[2-[2-[(Z)-N-acetyloxy-C-[4-[4-(2-methylbenzoyl)phenyl]sulfanylbenzoyl]carbonimidoyl]-6-nitrophenyl]morpholin-4-yl]benzoyl]phenyl]sulfanylphenyl]-2-hydroxy-1-(2-methyl-3-nitrophenyl)ethylidene]amino] acetate?

The IUPAC name of [(Z)-[2-[4-[4-[4-[2-[2-[(Z)-N-acetyloxy-C-[4-[4-(2-methylbenzoyl)phenyl]sulfanylbenzoyl]carbonimidoyl]-6-nitrophenyl]morpholin-4-yl]benzoyl]phenyl]sulfanylphenyl]-2-hydroxy-1-(2-methyl-3-nitrophenyl)ethylidene]amino] acetate (CID 172922265) is [(Z)-[2-[4-[4-[4-[2-[2-[(Z)-N-acetyloxy-C-[4-[4-(2-methylbenzoyl)phenyl]sulfanylbenzoyl]carbonimidoyl]-6-nitrophenyl]morpholin-4-yl]benzoyl]phenyl]sulfanylphenyl]-2-hydroxy-1-(2-methyl-3-nitrophenyl)ethylidene]amino] acetate.

What is the SMILES notation for [(Z)-[2-[4-[4-[4-[2-[2-[(Z)-N-acetyloxy-C-[4-[4-(2-methylbenzoyl)phenyl]sulfanylbenzoyl]carbonimidoyl]-6-nitrophenyl]morpholin-4-yl]benzoyl]phenyl]sulfanylphenyl]-2-hydroxy-1-(2-methyl-3-nitrophenyl)ethylidene]amino] acetate?

The canonical SMILES for [(Z)-[2-[4-[4-[4-[2-[2-[(Z)-N-acetyloxy-C-[4-[4-(2-methylbenzoyl)phenyl]sulfanylbenzoyl]carbonimidoyl]-6-nitrophenyl]morpholin-4-yl]benzoyl]phenyl]sulfanylphenyl]-2-hydroxy-1-(2-methyl-3-nitrophenyl)ethylidene]amino] acetate is CC(=O)O/N=C(\C(=O)c1ccc(Sc2ccc(C(=O)c3ccccc3C)cc2)cc1)c1cccc([N+](=O)[O-])c1C1CN(c2ccc(C(=O)c3ccc(Sc4ccc(C(O)/C(=N\OC(C)=O)c5cccc([N+](=O)[O-])c5C)cc4)cc3)cc2)CCO1.

What is the InChIKey of [(Z)-[2-[4-[4-[4-[2-[2-[(Z)-N-acetyloxy-C-[4-[4-(2-methylbenzoyl)phenyl]sulfanylbenzoyl]carbonimidoyl]-6-nitrophenyl]morpholin-4-yl]benzoyl]phenyl]sulfanylphenyl]-2-hydroxy-1-(2-methyl-3-nitrophenyl)ethylidene]amino] acetate?

The InChIKey is XAPSRPLBWPMEPQ-XVYOIFRPSA-N. The full InChI is InChI=1S/C64H51N5O13S2/c1-38-9-5-6-10-52(38)62(73)44-19-29-49(30-20-44)84-51-33-23-46(24-34-51)64(75)60(66-82-41(4)71)54-12-8-14-56(69(78)79)58(54)57-37-67(35-36-80-57)47-25-15-42(16-26-47)61(72)43-17-27-48(28-18-43)83-50-31-21-45(22-32-50)63(74)59(65-81-40(3)70)53-11-7-13-55(39(53)2)68(76)77/h5-34,57,63,74H,35-37H2,1-4H3/b65-59-,66-60-.

What are the key properties of [(Z)-[2-[4-[4-[4-[2-[2-[(Z)-N-acetyloxy-C-[4-[4-(2-methylbenzoyl)phenyl]sulfanylbenzoyl]carbonimidoyl]-6-nitrophenyl]morpholin-4-yl]benzoyl]phenyl]sulfanylphenyl]-2-hydroxy-1-(2-methyl-3-nitrophenyl)ethylidene]amino] acetate?

[(Z)-[2-[4-[4-[4-[2-[2-[(Z)-N-acetyloxy-C-[4-[4-(2-methylbenzoyl)phenyl]sulfanylbenzoyl]carbonimidoyl]-6-nitrophenyl]morpholin-4-yl]benzoyl]phenyl]sulfanylphenyl]-2-hydroxy-1-(2-methyl-3-nitrophenyl)ethylidene]amino] acetate has a molecular weight of 1162.27 g/mol, XLogP of 12.61, 20 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-[2-[4-[4-[4-[2-[2-[(Z)-N-acetyloxy-C-[4-[4-(2-methylbenzoyl)phenyl]sulfanylbenzoyl]carbonimidoyl]-6-nitrophenyl]morpholin-4-yl]benzoyl]phenyl]sulfanylphenyl]-2-hydroxy-1-(2-methyl-3-nitrophenyl)ethylidene]amino] acetate is sourced from PubChem (CID 172922265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).