[(E)-[1-[4-[4-(1-benzofuran-2-carbonyl)phenyl]sulfanylphenyl]-4-methylpentylidene]amino] acetate;[(E)-[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate;[(Z)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] acetate;[(E)-[(9-ethyl-6-nitrocarbazol-3-yl)-[4-(1-methoxypropan-2-yloxy)-2-methylphenyl]methylidene]amino] acetate;[(E)-[[11-octan-3-yl-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate

C160H150ClF4N9O21S3 — CID 172947433

IUPAC[(E)-[1-[4-[4-(1-benzofuran-2-carbonyl)phenyl]sulfanylphenyl]-4-methylpentylidene]amino] acetate;[(E)-[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate;[(Z)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] acetate;[(E)-[(9-ethyl-6-nitrocarbazol-3-yl)-[4-(1-methoxypropan-2-yloxy)-2-methylphenyl]methylidene]amino] acetate;[(E)-[[11-octan-3-yl-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate
SMILESCC(=O)O/N=C(\CCC(C)C)c1ccc(Sc2ccc(C(=O)c3cc4ccccc4o3)cc2)cc1.CC(=O)O/N=C(\CCSc1ccc(Cl)cc1)C(=O)c1ccc(Sc2ccc(C(=O)c3ccccc3)cc2)cc1.CCCCCC(CC)n1c2ccc(/C(=N\OC(C)=O)c3ccccc3OCC(F)(F)C(F)F)cc2c2cc(C(=O)c3c(C)cc(C)cc3C)c3ccccc3c21.CCn1c2ccc(/C(=N\OC(C)=O)c3ccc(OC(C)COC)cc3C)cc2c2cc([N+](=O)[O-])ccc21.CCn1c2ccc(C(=O)c3ccccc3C)cc2c2cc(/C(C)=N\OC(C)=O)ccc21
InChIInChI=1S/C46H46F4N2O4.C31H24ClNO4S2.C29H27NO4S.C28H29N3O6.C26H24N2O3/c1-7-9-10-15-32(8-2)52-39-21-20-31(42(51-56-30(6)53)35-18-13-14-19-40(35)55-26-46(49,50)45(47)48)24-36(39)37-25-38(33-16-11-12-17-34(33)43(37)52)44(54)41-28(4)22-27(3)23-29(41)5;1-21(34)37-33-29(19-20-38-26-17-11-25(32)12-18-26)31(36)24-9-15-28(16-10-24)39-27-13-7-23(8-14-27)30(35)22-5-3-2-4-6-22;1-19(2)8-17-26(30-34-20(3)31)21-9-13-24(14-10-21)35-25-15-11-22(12-16-25)29(32)28-18-23-6-4-5-7-27(23)33-28;1-6-30-26-11-7-20(14-24(26)25-15-21(31(33)34)8-12-27(25)30)28(29-37-19(4)32)23-10-9-22(13-17(23)2)36-18(3)16-35-5;1-5-28-24-12-10-19(17(3)27-31-18(4)29)14-22(24)23-15-20(11-13-25(23)28)26(30)21-9-7-6-8-16(21)2/h11-14,16-25,32,45H,7-10,15,26H2,1-6H3;2-18H,19-20H2,1H3;4-7,9-16,18-19H,8,17H2,1-3H3;7-15,18H,6,16H2,1-5H3;6-15H,5H2,1-4H3/b51-42+;33-29+;30-26+;29-28+;27-17-
InChIKeyISBQZSSHLUJDDU-RZPXCJQQSA-N
MW2742.65 g/mol
LogP39.16
Rot. Bonds49

About [(E)-[1-[4-[4-(1-benzofuran-2-carbonyl)phenyl]sulfanylphenyl]-4-methylpentylidene]amino] acetate;[(E)-[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate;[(Z)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] acetate;[(E)-[(9-ethyl-6-nitrocarbazol-3-yl)-[4-(1-methoxypropan-2-yloxy)-2-methylphenyl]methylidene]amino] acetate;[(E)-[[11-octan-3-yl-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate

[(E)-[1-[4-[4-(1-benzofuran-2-carbonyl)phenyl]sulfanylphenyl]-4-methylpentylidene]amino] acetate;[(E)-[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate;[(Z)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] acetate;[(E)-[(9-ethyl-6-nitrocarbazol-3-yl)-[4-(1-methoxypropan-2-yloxy)-2-methylphenyl]methylidene]amino] acetate;[(E)-[[11-octan-3-yl-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate (PubChem CID 172947433) has the molecular formula C160H150ClF4N9O21S3 and a molecular weight of 2742.65 g/mol. Its IUPAC name is [(E)-[1-[4-[4-(1-benzofuran-2-carbonyl)phenyl]sulfanylphenyl]-4-methylpentylidene]amino] acetate;[(E)-[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate;[(Z)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] acetate;[(E)-[(9-ethyl-6-nitrocarbazol-3-yl)-[4-(1-methoxypropan-2-yloxy)-2-methylphenyl]methylidene]amino] acetate;[(E)-[[11-octan-3-yl-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate.

Molecular Properties

Compound Name[(E)-[1-[4-[4-(1-benzofuran-2-carbonyl)phenyl]sulfanylphenyl]-4-methylpentylidene]amino] acetate;[(E)-[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate;[(Z)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] acetate;[(E)-[(9-ethyl-6-nitrocarbazol-3-yl)-[4-(1-methoxypropan-2-yloxy)-2-methylphenyl]methylidene]amino] acetate;[(E)-[[11-octan-3-yl-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate
PubChem CID172947433
Molecular FormulaC160H150ClF4N9O21S3
Molecular Weight2742.65 g/mol
Exact Mass2739.97
IUPAC Name[(E)-[1-[4-[4-(1-benzofuran-2-carbonyl)phenyl]sulfanylphenyl]-4-methylpentylidene]amino] acetate;[(E)-[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate;[(Z)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] acetate;[(E)-[(9-ethyl-6-nitrocarbazol-3-yl)-[4-(1-methoxypropan-2-yloxy)-2-methylphenyl]methylidene]amino] acetate;[(E)-[[11-octan-3-yl-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate
SMILESCC(=O)O/N=C(\CCC(C)C)c1ccc(Sc2ccc(C(=O)c3cc4ccccc4o3)cc2)cc1.CC(=O)O/N=C(\CCSc1ccc(Cl)cc1)C(=O)c1ccc(Sc2ccc(C(=O)c3ccccc3)cc2)cc1.CCCCCC(CC)n1c2ccc(/C(=N\OC(C)=O)c3ccccc3OCC(F)(F)C(F)F)cc2c2cc(C(=O)c3c(C)cc(C)cc3C)c3ccccc3c21.CCn1c2ccc(/C(=N\OC(C)=O)c3ccc(OC(C)COC)cc3C)cc2c2cc([N+](=O)[O-])ccc21.CCn1c2ccc(C(=O)c3ccccc3C)cc2c2cc(/C(C)=N\OC(C)=O)ccc21
InChIInChI=1S/C46H46F4N2O4.C31H24ClNO4S2.C29H27NO4S.C28H29N3O6.C26H24N2O3/c1-7-9-10-15-32(8-2)52-39-21-20-31(42(51-56-30(6)53)35-18-13-14-19-40(35)55-26-46(49,50)45(47)48)24-36(39)37-25-38(33-16-11-12-17-34(33)43(37)52)44(54)41-28(4)22-27(3)23-29(41)5;1-21(34)37-33-29(19-20-38-26-17-11-25(32)12-18-26)31(36)24-9-15-28(16-10-24)39-27-13-7-23(8-14-27)30(35)22-5-3-2-4-6-22;1-19(2)8-17-26(30-34-20(3)31)21-9-13-24(14-10-21)35-25-15-11-22(12-16-25)29(32)28-18-23-6-4-5-7-27(23)33-28;1-6-30-26-11-7-20(14-24(26)25-15-21(31(33)34)8-12-27(25)30)28(29-37-19(4)32)23-10-9-22(13-17(23)2)36-18(3)16-35-5;1-5-28-24-12-10-19(17(3)27-31-18(4)29)14-22(24)23-15-20(11-13-25(23)28)26(30)21-9-7-6-8-16(21)2/h11-14,16-25,32,45H,7-10,15,26H2,1-6H3;2-18H,19-20H2,1H3;4-7,9-16,18-19H,8,17H2,1-3H3;7-15,18H,6,16H2,1-5H3;6-15H,5H2,1-4H3/b51-42+;33-29+;30-26+;29-28+;27-17-
InChIKeyISBQZSSHLUJDDU-RZPXCJQQSA-N
XLogP39.16
TPSA377.41 Ų
H-Bond Donors
H-Bond Acceptors32
Rotatable Bonds49
Heavy Atoms198
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002742.65
LogP ≤ 539.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

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

Analyze [(E)-[1-[4-[4-(1-benzofuran-2-carbonyl)phenyl]sulfanylphenyl]-4-methylpentylidene]amino] acetate;[(E)-[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate;[(Z)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] acetate;[(E)-[(9-ethyl-6-nitrocarbazol-3-yl)-[4-(1-methoxypropan-2-yloxy)-2-methylphenyl]methylidene]amino] acetate;[(E)-[[11-octan-3-yl-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(E)-[1-[4-[4-(1-benzofuran-2-carbonyl)phenyl]sulfanylphenyl]-4-methylpentylidene]amino] acetate;[(E)-[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate;[(Z)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] acetate;[(E)-[(9-ethyl-6-nitrocarbazol-3-yl)-[4-(1-methoxypropan-2-yloxy)-2-methylphenyl]methylidene]amino] acetate;[(E)-[[11-octan-3-yl-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate?
The IUPAC name of [(E)-[1-[4-[4-(1-benzofuran-2-carbonyl)phenyl]sulfanylphenyl]-4-methylpentylidene]amino] acetate;[(E)-[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate;[(Z)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] acetate;[(E)-[(9-ethyl-6-nitrocarbazol-3-yl)-[4-(1-methoxypropan-2-yloxy)-2-methylphenyl]methylidene]amino] acetate;[(E)-[[11-octan-3-yl-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate (CID 172947433) is [(E)-[1-[4-[4-(1-benzofuran-2-carbonyl)phenyl]sulfanylphenyl]-4-methylpentylidene]amino] acetate;[(E)-[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate;[(Z)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] acetate;[(E)-[(9-ethyl-6-nitrocarbazol-3-yl)-[4-(1-methoxypropan-2-yloxy)-2-methylphenyl]methylidene]amino] acetate;[(E)-[[11-octan-3-yl-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate.
What is the SMILES notation for [(E)-[1-[4-[4-(1-benzofuran-2-carbonyl)phenyl]sulfanylphenyl]-4-methylpentylidene]amino] acetate;[(E)-[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate;[(Z)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] acetate;[(E)-[(9-ethyl-6-nitrocarbazol-3-yl)-[4-(1-methoxypropan-2-yloxy)-2-methylphenyl]methylidene]amino] acetate;[(E)-[[11-octan-3-yl-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate?
The canonical SMILES for [(E)-[1-[4-[4-(1-benzofuran-2-carbonyl)phenyl]sulfanylphenyl]-4-methylpentylidene]amino] acetate;[(E)-[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate;[(Z)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] acetate;[(E)-[(9-ethyl-6-nitrocarbazol-3-yl)-[4-(1-methoxypropan-2-yloxy)-2-methylphenyl]methylidene]amino] acetate;[(E)-[[11-octan-3-yl-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate is CC(=O)O/N=C(\CCC(C)C)c1ccc(Sc2ccc(C(=O)c3cc4ccccc4o3)cc2)cc1.CC(=O)O/N=C(\CCSc1ccc(Cl)cc1)C(=O)c1ccc(Sc2ccc(C(=O)c3ccccc3)cc2)cc1.CCCCCC(CC)n1c2ccc(/C(=N\OC(C)=O)c3ccccc3OCC(F)(F)C(F)F)cc2c2cc(C(=O)c3c(C)cc(C)cc3C)c3ccccc3c21.CCn1c2ccc(/C(=N\OC(C)=O)c3ccc(OC(C)COC)cc3C)cc2c2cc([N+](=O)[O-])ccc21.CCn1c2ccc(C(=O)c3ccccc3C)cc2c2cc(/C(C)=N\OC(C)=O)ccc21.
What is the InChIKey of [(E)-[1-[4-[4-(1-benzofuran-2-carbonyl)phenyl]sulfanylphenyl]-4-methylpentylidene]amino] acetate;[(E)-[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate;[(Z)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] acetate;[(E)-[(9-ethyl-6-nitrocarbazol-3-yl)-[4-(1-methoxypropan-2-yloxy)-2-methylphenyl]methylidene]amino] acetate;[(E)-[[11-octan-3-yl-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate?
The InChIKey is ISBQZSSHLUJDDU-RZPXCJQQSA-N. The full InChI is InChI=1S/C46H46F4N2O4.C31H24ClNO4S2.C29H27NO4S.C28H29N3O6.C26H24N2O3/c1-7-9-10-15-32(8-2)52-39-21-20-31(42(51-56-30(6)53)35-18-13-14-19-40(35)55-26-46(49,50)45(47)48)24-36(39)37-25-38(33-16-11-12-17-34(33)43(37)52)44(54)41-28(4)22-27(3)23-29(41)5;1-21(34)37-33-29(19-20-38-26-17-11-25(32)12-18-26)31(36)24-9-15-28(16-10-24)39-27-13-7-23(8-14-27)30(35)22-5-3-2-4-6-22;1-19(2)8-17-26(30-34-20(3)31)21-9-13-24(14-10-21)35-25-15-11-22(12-16-25)29(32)28-18-23-6-4-5-7-27(23)33-28;1-6-30-26-11-7-20(14-24(26)25-15-21(31(33)34)8-12-27(25)30)28(29-37-19(4)32)23-10-9-22(13-17(23)2)36-18(3)16-35-5;1-5-28-24-12-10-19(17(3)27-31-18(4)29)14-22(24)23-15-20(11-13-25(23)28)26(30)21-9-7-6-8-16(21)2/h11-14,16-25,32,45H,7-10,15,26H2,1-6H3;2-18H,19-20H2,1H3;4-7,9-16,18-19H,8,17H2,1-3H3;7-15,18H,6,16H2,1-5H3;6-15H,5H2,1-4H3/b51-42+;33-29+;30-26+;29-28+;27-17-.
What are the key properties of [(E)-[1-[4-[4-(1-benzofuran-2-carbonyl)phenyl]sulfanylphenyl]-4-methylpentylidene]amino] acetate;[(E)-[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate;[(Z)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] acetate;[(E)-[(9-ethyl-6-nitrocarbazol-3-yl)-[4-(1-methoxypropan-2-yloxy)-2-methylphenyl]methylidene]amino] acetate;[(E)-[[11-octan-3-yl-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate?
[(E)-[1-[4-[4-(1-benzofuran-2-carbonyl)phenyl]sulfanylphenyl]-4-methylpentylidene]amino] acetate;[(E)-[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate;[(Z)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] acetate;[(E)-[(9-ethyl-6-nitrocarbazol-3-yl)-[4-(1-methoxypropan-2-yloxy)-2-methylphenyl]methylidene]amino] acetate;[(E)-[[11-octan-3-yl-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate has a molecular weight of 2742.65 g/mol, XLogP of 39.16, 49 rotatable bonds, 0 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[1-[4-[4-(1-benzofuran-2-carbonyl)phenyl]sulfanylphenyl]-4-methylpentylidene]amino] acetate;[(E)-[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate;[(Z)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] acetate;[(E)-[(9-ethyl-6-nitrocarbazol-3-yl)-[4-(1-methoxypropan-2-yloxy)-2-methylphenyl]methylidene]amino] acetate;[(E)-[[11-octan-3-yl-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate is sourced from PubChem (CID 172947433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).