[(E)-[4-cyclohexyl-1-[4-[4-(furan-2-carbonyl)phenyl]sulfanylphenyl]-1-oxobutan-2-ylidene]amino] benzoate;[(E)-[4-cyclohexyl-1-[4-[4-(2-methylbenzoyl)phenyl]sulfanylphenyl]-1-oxobutan-2-ylidene]amino] benzoate;[(E)-[4-cyclohexyl-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] methyl carbonate;2-O-[(E)-[4-cyclohexyl-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] 1-O-methyl oxalate;[(E)-[3-cyclohexyl-1-oxo-1-(4-phenylsulfanylphenyl)propan-2-ylidene]amino] acetate;[(E)-[3-cyclopropyl-1-oxo-1-(4-phenylsulfanylphenyl)propan-2-ylidene]amino] octanoate

C169H176N6O24S6 — CID 172984573

About [(E)-[4-cyclohexyl-1-[4-[4-(furan-2-carbonyl)phenyl]sulfanylphenyl]-1-oxobutan-2-ylidene]amino] benzoate;[(E)-[4-cyclohexyl-1-[4-[4-(2-methylbenzoyl)phenyl]sulfanylphenyl]-1-oxobutan-2-ylidene]amino] benzoate;[(E)-[4-cyclohexyl-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] methyl carbonate;2-O-[(E)-[4-cyclohexyl-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] 1-O-methyl oxalate;[(E)-[3-cyclohexyl-1-oxo-1-(4-phenylsulfanylphenyl)propan-2-ylidene]amino] acetate;[(E)-[3-cyclopropyl-1-oxo-1-(4-phenylsulfanylphenyl)propan-2-ylidene]amino] octanoate

[(E)-[4-cyclohexyl-1-[4-[4-(furan-2-carbonyl)phenyl]sulfanylphenyl]-1-oxobutan-2-ylidene]amino] benzoate;[(E)-[4-cyclohexyl-1-[4-[4-(2-methylbenzoyl)phenyl]sulfanylphenyl]-1-oxobutan-2-ylidene]amino] benzoate;[(E)-[4-cyclohexyl-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] methyl carbonate;2-O-[(E)-[4-cyclohexyl-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] 1-O-methyl oxalate;[(E)-[3-cyclohexyl-1-oxo-1-(4-phenylsulfanylphenyl)propan-2-ylidene]amino] acetate;[(E)-[3-cyclopropyl-1-oxo-1-(4-phenylsulfanylphenyl)propan-2-ylidene]amino] octanoate (PubChem CID 172984573) has the molecular formula C169H176N6O24S6 and a molecular weight of 2867.69 g/mol. Its IUPAC name is [(E)-[4-cyclohexyl-1-[4-[4-(furan-2-carbonyl)phenyl]sulfanylphenyl]-1-oxobutan-2-ylidene]amino] benzoate;[(E)-[4-cyclohexyl-1-[4-[4-(2-methylbenzoyl)phenyl]sulfanylphenyl]-1-oxobutan-2-ylidene]amino] benzoate;[(E)-[4-cyclohexyl-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] methyl carbonate;2-O-[(E)-[4-cyclohexyl-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] 1-O-methyl oxalate;[(E)-[3-cyclohexyl-1-oxo-1-(4-phenylsulfanylphenyl)propan-2-ylidene]amino] acetate;[(E)-[3-cyclopropyl-1-oxo-1-(4-phenylsulfanylphenyl)propan-2-ylidene]amino] octanoate.

Molecular Properties

• Compound Name: [(E)-[4-cyclohexyl-1-[4-[4-(furan-2-carbonyl)phenyl]sulfanylphenyl]-1-oxobutan-2-ylidene]amino] benzoate;[(E)-[4-cyclohexyl-1-[4-[4-(2-methylbenzoyl)phenyl]sulfanylphenyl]-1-oxobutan-2-ylidene]amino] benzoate;[(E)-[4-cyclohexyl-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] methyl carbonate;2-O-[(E)-[4-cyclohexyl-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] 1-O-methyl oxalate;[(E)-[3-cyclohexyl-1-oxo-1-(4-phenylsulfanylphenyl)propan-2-ylidene]amino] acetate;[(E)-[3-cyclopropyl-1-oxo-1-(4-phenylsulfanylphenyl)propan-2-ylidene]amino] octanoate
• PubChem CID: 172984573
• Molecular Formula: C169H176N6O24S6
• Molecular Weight: 2867.69 g/mol
• Exact Mass: 2865.11
• IUPAC Name: [(E)-[4-cyclohexyl-1-[4-[4-(furan-2-carbonyl)phenyl]sulfanylphenyl]-1-oxobutan-2-ylidene]amino] benzoate;[(E)-[4-cyclohexyl-1-[4-[4-(2-methylbenzoyl)phenyl]sulfanylphenyl]-1-oxobutan-2-ylidene]amino] benzoate;[(E)-[4-cyclohexyl-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] methyl carbonate;2-O-[(E)-[4-cyclohexyl-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] 1-O-methyl oxalate;[(E)-[3-cyclohexyl-1-oxo-1-(4-phenylsulfanylphenyl)propan-2-ylidene]amino] acetate;[(E)-[3-cyclopropyl-1-oxo-1-(4-phenylsulfanylphenyl)propan-2-ylidene]amino] octanoate
• SMILES: CC(=O)O/N=C(\CC1CCCCC1)C(=O)c1ccc(Sc2ccccc2)cc1.CCCCCCCC(=O)O/N=C(\CC1CC1)C(=O)c1ccc(Sc2ccccc2)cc1.COC(=O)C(=O)O/N=C(\CCC1CCCCC1)C(=O)c1ccc(Sc2ccccc2)cc1.COC(=O)O/N=C(\CCC1CCCCC1)C(=O)c1ccc(Sc2ccccc2)cc1.Cc1ccccc1C(=O)c1ccc(Sc2ccc(C(=O)/C(CCC3CCCCC3)=N/OC(=O)c3ccccc3)cc2)cc1.O=C(O/N=C(\CCC1CCCCC1)C(=O)c1ccc(Sc2ccc(C(=O)c3ccco3)cc2)cc1)c1ccccc1
• InChI: InChI=1S/C37H35NO4S.C34H31NO5S.C26H31NO3S.C25H27NO5S.C24H27NO4S.C23H25NO3S/c1-26-10-8-9-15-33(26)35(39)28-17-21-31(22-18-28)43-32-23-19-29(20-24-32)36(40)34(25-16-27-11-4-2-5-12-27)38-42-37(41)30-13-6-3-7-14-30;36-32(30(22-13-24-8-3-1-4-9-24)35-40-34(38)27-10-5-2-6-11-27)25-14-18-28(19-15-25)41-29-20-16-26(17-21-29)33(37)31-12-7-23-39-31;1-2-3-4-5-9-12-25(28)30-27-24(19-20-13-14-20)26(29)21-15-17-23(18-16-21)31-22-10-7-6-8-11-22;1-30-24(28)25(29)31-26-22(17-12-18-8-4-2-5-9-18)23(27)19-13-15-21(16-14-19)32-20-10-6-3-7-11-20;1-28-24(27)29-25-22(17-12-18-8-4-2-5-9-18)23(26)19-13-15-21(16-14-19)30-20-10-6-3-7-11-20;1-17(25)27-24-22(16-18-8-4-2-5-9-18)23(26)19-12-14-21(15-13-19)28-20-10-6-3-7-11-20/h3,6-10,13-15,17-24,27H,2,4-5,11-12,16,25H2,1H3;2,5-7,10-12,14-21,23-24H,1,3-4,8-9,13,22H2;6-8,10-11,15-18,20H,2-5,9,12-14,19H2,1H3;3,6-7,10-11,13-16,18H,2,4-5,8-9,12,17H2,1H3;3,6-7,10-11,13-16,18H,2,4-5,8-9,12,17H2,1H3;3,6-7,10-15,18H,2,4-5,8-9,16H2,1H3/b38-34+;35-30+;27-24+;26-22+;25-22+;24-22+
• InChIKey: KRHVKDRJWVBDGE-OECAUIQKSA-N
• XLogP: 42.51
• TPSA: 417.19 Ų
• H-Bond Acceptors: 36
• Rotatable Bonds: 58
• Heavy Atoms: 205
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2867.69
LogP ≤ 5	42.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E)-[4-cyclohexyl-1-[4-[4-(furan-2-carbonyl)phenyl]sulfanylphenyl]-1-oxobutan-2-ylidene]amino] benzoate;[(E)-[4-cyclohexyl-1-[4-[4-(2-methylbenzoyl)phenyl]sulfanylphenyl]-1-oxobutan-2-ylidene]amino] benzoate;[(E)-[4-cyclohexyl-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] methyl carbonate;2-O-[(E)-[4-cyclohexyl-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] 1-O-methyl oxalate;[(E)-[3-cyclohexyl-1-oxo-1-(4-phenylsulfanylphenyl)propan-2-ylidene]amino] acetate;[(E)-[3-cyclopropyl-1-oxo-1-(4-phenylsulfanylphenyl)propan-2-ylidene]amino] octanoate?

The IUPAC name of [(E)-[4-cyclohexyl-1-[4-[4-(furan-2-carbonyl)phenyl]sulfanylphenyl]-1-oxobutan-2-ylidene]amino] benzoate;[(E)-[4-cyclohexyl-1-[4-[4-(2-methylbenzoyl)phenyl]sulfanylphenyl]-1-oxobutan-2-ylidene]amino] benzoate;[(E)-[4-cyclohexyl-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] methyl carbonate;2-O-[(E)-[4-cyclohexyl-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] 1-O-methyl oxalate;[(E)-[3-cyclohexyl-1-oxo-1-(4-phenylsulfanylphenyl)propan-2-ylidene]amino] acetate;[(E)-[3-cyclopropyl-1-oxo-1-(4-phenylsulfanylphenyl)propan-2-ylidene]amino] octanoate (CID 172984573) is [(E)-[4-cyclohexyl-1-[4-[4-(furan-2-carbonyl)phenyl]sulfanylphenyl]-1-oxobutan-2-ylidene]amino] benzoate;[(E)-[4-cyclohexyl-1-[4-[4-(2-methylbenzoyl)phenyl]sulfanylphenyl]-1-oxobutan-2-ylidene]amino] benzoate;[(E)-[4-cyclohexyl-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] methyl carbonate;2-O-[(E)-[4-cyclohexyl-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] 1-O-methyl oxalate;[(E)-[3-cyclohexyl-1-oxo-1-(4-phenylsulfanylphenyl)propan-2-ylidene]amino] acetate;[(E)-[3-cyclopropyl-1-oxo-1-(4-phenylsulfanylphenyl)propan-2-ylidene]amino] octanoate.

What is the SMILES notation for [(E)-[4-cyclohexyl-1-[4-[4-(furan-2-carbonyl)phenyl]sulfanylphenyl]-1-oxobutan-2-ylidene]amino] benzoate;[(E)-[4-cyclohexyl-1-[4-[4-(2-methylbenzoyl)phenyl]sulfanylphenyl]-1-oxobutan-2-ylidene]amino] benzoate;[(E)-[4-cyclohexyl-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] methyl carbonate;2-O-[(E)-[4-cyclohexyl-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] 1-O-methyl oxalate;[(E)-[3-cyclohexyl-1-oxo-1-(4-phenylsulfanylphenyl)propan-2-ylidene]amino] acetate;[(E)-[3-cyclopropyl-1-oxo-1-(4-phenylsulfanylphenyl)propan-2-ylidene]amino] octanoate?

The canonical SMILES for [(E)-[4-cyclohexyl-1-[4-[4-(furan-2-carbonyl)phenyl]sulfanylphenyl]-1-oxobutan-2-ylidene]amino] benzoate;[(E)-[4-cyclohexyl-1-[4-[4-(2-methylbenzoyl)phenyl]sulfanylphenyl]-1-oxobutan-2-ylidene]amino] benzoate;[(E)-[4-cyclohexyl-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] methyl carbonate;2-O-[(E)-[4-cyclohexyl-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] 1-O-methyl oxalate;[(E)-[3-cyclohexyl-1-oxo-1-(4-phenylsulfanylphenyl)propan-2-ylidene]amino] acetate;[(E)-[3-cyclopropyl-1-oxo-1-(4-phenylsulfanylphenyl)propan-2-ylidene]amino] octanoate is CC(=O)O/N=C(\CC1CCCCC1)C(=O)c1ccc(Sc2ccccc2)cc1.CCCCCCCC(=O)O/N=C(\CC1CC1)C(=O)c1ccc(Sc2ccccc2)cc1.COC(=O)C(=O)O/N=C(\CCC1CCCCC1)C(=O)c1ccc(Sc2ccccc2)cc1.COC(=O)O/N=C(\CCC1CCCCC1)C(=O)c1ccc(Sc2ccccc2)cc1.Cc1ccccc1C(=O)c1ccc(Sc2ccc(C(=O)/C(CCC3CCCCC3)=N/OC(=O)c3ccccc3)cc2)cc1.O=C(O/N=C(\CCC1CCCCC1)C(=O)c1ccc(Sc2ccc(C(=O)c3ccco3)cc2)cc1)c1ccccc1.

What is the InChIKey of [(E)-[4-cyclohexyl-1-[4-[4-(furan-2-carbonyl)phenyl]sulfanylphenyl]-1-oxobutan-2-ylidene]amino] benzoate;[(E)-[4-cyclohexyl-1-[4-[4-(2-methylbenzoyl)phenyl]sulfanylphenyl]-1-oxobutan-2-ylidene]amino] benzoate;[(E)-[4-cyclohexyl-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] methyl carbonate;2-O-[(E)-[4-cyclohexyl-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] 1-O-methyl oxalate;[(E)-[3-cyclohexyl-1-oxo-1-(4-phenylsulfanylphenyl)propan-2-ylidene]amino] acetate;[(E)-[3-cyclopropyl-1-oxo-1-(4-phenylsulfanylphenyl)propan-2-ylidene]amino] octanoate?

The InChIKey is KRHVKDRJWVBDGE-OECAUIQKSA-N. The full InChI is InChI=1S/C37H35NO4S.C34H31NO5S.C26H31NO3S.C25H27NO5S.C24H27NO4S.C23H25NO3S/c1-26-10-8-9-15-33(26)35(39)28-17-21-31(22-18-28)43-32-23-19-29(20-24-32)36(40)34(25-16-27-11-4-2-5-12-27)38-42-37(41)30-13-6-3-7-14-30;36-32(30(22-13-24-8-3-1-4-9-24)35-40-34(38)27-10-5-2-6-11-27)25-14-18-28(19-15-25)41-29-20-16-26(17-21-29)33(37)31-12-7-23-39-31;1-2-3-4-5-9-12-25(28)30-27-24(19-20-13-14-20)26(29)21-15-17-23(18-16-21)31-22-10-7-6-8-11-22;1-30-24(28)25(29)31-26-22(17-12-18-8-4-2-5-9-18)23(27)19-13-15-21(16-14-19)32-20-10-6-3-7-11-20;1-28-24(27)29-25-22(17-12-18-8-4-2-5-9-18)23(26)19-13-15-21(16-14-19)30-20-10-6-3-7-11-20;1-17(25)27-24-22(16-18-8-4-2-5-9-18)23(26)19-12-14-21(15-13-19)28-20-10-6-3-7-11-20/h3,6-10,13-15,17-24,27H,2,4-5,11-12,16,25H2,1H3;2,5-7,10-12,14-21,23-24H,1,3-4,8-9,13,22H2;6-8,10-11,15-18,20H,2-5,9,12-14,19H2,1H3;3,6-7,10-11,13-16,18H,2,4-5,8-9,12,17H2,1H3;3,6-7,10-11,13-16,18H,2,4-5,8-9,12,17H2,1H3;3,6-7,10-15,18H,2,4-5,8-9,16H2,1H3/b38-34+;35-30+;27-24+;26-22+;25-22+;24-22+.

What are the key properties of [(E)-[4-cyclohexyl-1-[4-[4-(furan-2-carbonyl)phenyl]sulfanylphenyl]-1-oxobutan-2-ylidene]amino] benzoate;[(E)-[4-cyclohexyl-1-[4-[4-(2-methylbenzoyl)phenyl]sulfanylphenyl]-1-oxobutan-2-ylidene]amino] benzoate;[(E)-[4-cyclohexyl-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] methyl carbonate;2-O-[(E)-[4-cyclohexyl-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] 1-O-methyl oxalate;[(E)-[3-cyclohexyl-1-oxo-1-(4-phenylsulfanylphenyl)propan-2-ylidene]amino] acetate;[(E)-[3-cyclopropyl-1-oxo-1-(4-phenylsulfanylphenyl)propan-2-ylidene]amino] octanoate?

[(E)-[4-cyclohexyl-1-[4-[4-(furan-2-carbonyl)phenyl]sulfanylphenyl]-1-oxobutan-2-ylidene]amino] benzoate;[(E)-[4-cyclohexyl-1-[4-[4-(2-methylbenzoyl)phenyl]sulfanylphenyl]-1-oxobutan-2-ylidene]amino] benzoate;[(E)-[4-cyclohexyl-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] methyl carbonate;2-O-[(E)-[4-cyclohexyl-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] 1-O-methyl oxalate;[(E)-[3-cyclohexyl-1-oxo-1-(4-phenylsulfanylphenyl)propan-2-ylidene]amino] acetate;[(E)-[3-cyclopropyl-1-oxo-1-(4-phenylsulfanylphenyl)propan-2-ylidene]amino] octanoate has a molecular weight of 2867.69 g/mol, XLogP of 42.51, 58 rotatable bonds, 0 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-[4-cyclohexyl-1-[4-[4-(furan-2-carbonyl)phenyl]sulfanylphenyl]-1-oxobutan-2-ylidene]amino] benzoate;[(E)-[4-cyclohexyl-1-[4-[4-(2-methylbenzoyl)phenyl]sulfanylphenyl]-1-oxobutan-2-ylidene]amino] benzoate;[(E)-[4-cyclohexyl-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] methyl carbonate;2-O-[(E)-[4-cyclohexyl-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] 1-O-methyl oxalate;[(E)-[3-cyclohexyl-1-oxo-1-(4-phenylsulfanylphenyl)propan-2-ylidene]amino] acetate;[(E)-[3-cyclopropyl-1-oxo-1-(4-phenylsulfanylphenyl)propan-2-ylidene]amino] octanoate is sourced from PubChem (CID 172984573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).