[(2Z)-2-(1-cyano-2-oxo-2-propan-2-yloxyethylidene)-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-1,3-benzodithiol-7-yl] 4-ethoxybenzoate;[2-(4-cyanophenyl)-7-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-1,3-benzothiazol-4-yl] 4-propylbenzoate;[2-[(E)-2-(4-methoxyphenyl)ethenyl]-7-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-1,3-benzothiazol-4-yl] 4-propylbenzoate;(4-propylphenyl) 2-(6-methyl-1,3-benzothiazol-2-yl)-7-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-1,3-benzothiazole-4-carboxylate

C161H152N6O32S6 — CID 157205038

About [(2Z)-2-(1-cyano-2-oxo-2-propan-2-yloxyethylidene)-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-1,3-benzodithiol-7-yl] 4-ethoxybenzoate;[2-(4-cyanophenyl)-7-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-1,3-benzothiazol-4-yl] 4-propylbenzoate;[2-[(E)-2-(4-methoxyphenyl)ethenyl]-7-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-1,3-benzothiazol-4-yl] 4-propylbenzoate;(4-propylphenyl) 2-(6-methyl-1,3-benzothiazol-2-yl)-7-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-1,3-benzothiazole-4-carboxylate

[(2Z)-2-(1-cyano-2-oxo-2-propan-2-yloxyethylidene)-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-1,3-benzodithiol-7-yl] 4-ethoxybenzoate;[2-(4-cyanophenyl)-7-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-1,3-benzothiazol-4-yl] 4-propylbenzoate;[2-[(E)-2-(4-methoxyphenyl)ethenyl]-7-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-1,3-benzothiazol-4-yl] 4-propylbenzoate;(4-propylphenyl) 2-(6-methyl-1,3-benzothiazol-2-yl)-7-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-1,3-benzothiazole-4-carboxylate (PubChem CID 157205038) has the molecular formula C161H152N6O32S6 and a molecular weight of 2875.40 g/mol. Its IUPAC name is [(2Z)-2-(1-cyano-2-oxo-2-propan-2-yloxyethylidene)-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-1,3-benzodithiol-7-yl] 4-ethoxybenzoate;[2-(4-cyanophenyl)-7-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-1,3-benzothiazol-4-yl] 4-propylbenzoate;[2-[(E)-2-(4-methoxyphenyl)ethenyl]-7-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-1,3-benzothiazol-4-yl] 4-propylbenzoate;(4-propylphenyl) 2-(6-methyl-1,3-benzothiazol-2-yl)-7-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-1,3-benzothiazole-4-carboxylate.

Molecular Properties

• Compound Name: [(2Z)-2-(1-cyano-2-oxo-2-propan-2-yloxyethylidene)-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-1,3-benzodithiol-7-yl] 4-ethoxybenzoate;[2-(4-cyanophenyl)-7-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-1,3-benzothiazol-4-yl] 4-propylbenzoate;[2-[(E)-2-(4-methoxyphenyl)ethenyl]-7-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-1,3-benzothiazol-4-yl] 4-propylbenzoate;(4-propylphenyl) 2-(6-methyl-1,3-benzothiazol-2-yl)-7-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-1,3-benzothiazole-4-carboxylate
• PubChem CID: 157205038
• Molecular Formula: C161H152N6O32S6
• Molecular Weight: 2875.40 g/mol
• Exact Mass: 2872.88
• IUPAC Name: [(2Z)-2-(1-cyano-2-oxo-2-propan-2-yloxyethylidene)-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-1,3-benzodithiol-7-yl] 4-ethoxybenzoate;[2-(4-cyanophenyl)-7-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-1,3-benzothiazol-4-yl] 4-propylbenzoate;[2-[(E)-2-(4-methoxyphenyl)ethenyl]-7-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-1,3-benzothiazol-4-yl] 4-propylbenzoate;(4-propylphenyl) 2-(6-methyl-1,3-benzothiazol-2-yl)-7-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-1,3-benzothiazole-4-carboxylate
• SMILES: C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(CCC)cc3)c3nc(-c4nc5ccc(C)cc5s4)sc23)cc1.C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(CCC)cc3)c3nc(-c4ccc(C#N)cc4)sc23)cc1.C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(CCC)cc3)c3nc(/C=C/c4ccc(OC)cc4)sc23)cc1.C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCC)cc3)c3c2S/C(=C(/C#N)C(=O)OC(C)C)S3)cc1
• InChI: InChI=1S/C42H41NO8S.C41H38N2O7S2.C40H36N2O7S.C38H37NO10S2/c1-4-10-29-11-16-31(17-12-29)41(45)50-35-24-25-36(40-39(35)43-37(52-40)26-15-30-13-20-33(47-3)21-14-30)51-42(46)32-18-22-34(23-19-32)48-27-8-6-7-9-28-49-38(44)5-2;1-4-10-27-12-16-30(17-13-27)49-41(46)31-20-22-33(37-36(31)43-39(52-37)38-42-32-21-11-26(3)25-34(32)51-38)50-40(45)28-14-18-29(19-15-28)47-23-8-6-7-9-24-48-35(44)5-2;1-3-9-27-10-16-30(17-11-27)39(44)48-33-22-23-34(37-36(33)42-38(50-37)29-14-12-28(26-41)13-15-29)49-40(45)31-18-20-32(21-19-31)46-24-7-5-6-8-25-47-35(43)4-2;1-5-32(40)46-22-10-8-7-9-21-45-28-17-13-26(14-18-28)36(42)49-31-20-19-30(48-35(41)25-11-15-27(16-12-25)44-6-2)33-34(31)51-38(50-33)29(23-39)37(43)47-24(3)4/h5,11-26H,2,4,6-10,27-28H2,1,3H3;5,11-22,25H,2,4,6-10,23-24H2,1,3H3;4,10-23H,2-3,5-9,24-25H2,1H3;5,11-20,24H,1,6-10,21-22H2,2-4H3/b26-15+;;;38-29-
• InChIKey: ARGHCAGLVYOCGR-NJLABZDASA-N
• XLogP: 36.45
• TPSA: 496.42 Ų
• H-Bond Acceptors: 44
• Rotatable Bonds: 67
• Heavy Atoms: 205
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2875.40
LogP ≤ 5	36.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2Z)-2-(1-cyano-2-oxo-2-propan-2-yloxyethylidene)-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-1,3-benzodithiol-7-yl] 4-ethoxybenzoate;[2-(4-cyanophenyl)-7-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-1,3-benzothiazol-4-yl] 4-propylbenzoate;[2-[(E)-2-(4-methoxyphenyl)ethenyl]-7-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-1,3-benzothiazol-4-yl] 4-propylbenzoate;(4-propylphenyl) 2-(6-methyl-1,3-benzothiazol-2-yl)-7-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-1,3-benzothiazole-4-carboxylate?

The IUPAC name of [(2Z)-2-(1-cyano-2-oxo-2-propan-2-yloxyethylidene)-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-1,3-benzodithiol-7-yl] 4-ethoxybenzoate;[2-(4-cyanophenyl)-7-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-1,3-benzothiazol-4-yl] 4-propylbenzoate;[2-[(E)-2-(4-methoxyphenyl)ethenyl]-7-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-1,3-benzothiazol-4-yl] 4-propylbenzoate;(4-propylphenyl) 2-(6-methyl-1,3-benzothiazol-2-yl)-7-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-1,3-benzothiazole-4-carboxylate (CID 157205038) is [(2Z)-2-(1-cyano-2-oxo-2-propan-2-yloxyethylidene)-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-1,3-benzodithiol-7-yl] 4-ethoxybenzoate;[2-(4-cyanophenyl)-7-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-1,3-benzothiazol-4-yl] 4-propylbenzoate;[2-[(E)-2-(4-methoxyphenyl)ethenyl]-7-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-1,3-benzothiazol-4-yl] 4-propylbenzoate;(4-propylphenyl) 2-(6-methyl-1,3-benzothiazol-2-yl)-7-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-1,3-benzothiazole-4-carboxylate.

What is the SMILES notation for [(2Z)-2-(1-cyano-2-oxo-2-propan-2-yloxyethylidene)-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-1,3-benzodithiol-7-yl] 4-ethoxybenzoate;[2-(4-cyanophenyl)-7-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-1,3-benzothiazol-4-yl] 4-propylbenzoate;[2-[(E)-2-(4-methoxyphenyl)ethenyl]-7-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-1,3-benzothiazol-4-yl] 4-propylbenzoate;(4-propylphenyl) 2-(6-methyl-1,3-benzothiazol-2-yl)-7-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-1,3-benzothiazole-4-carboxylate?

The canonical SMILES for [(2Z)-2-(1-cyano-2-oxo-2-propan-2-yloxyethylidene)-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-1,3-benzodithiol-7-yl] 4-ethoxybenzoate;[2-(4-cyanophenyl)-7-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-1,3-benzothiazol-4-yl] 4-propylbenzoate;[2-[(E)-2-(4-methoxyphenyl)ethenyl]-7-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-1,3-benzothiazol-4-yl] 4-propylbenzoate;(4-propylphenyl) 2-(6-methyl-1,3-benzothiazol-2-yl)-7-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-1,3-benzothiazole-4-carboxylate is C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(CCC)cc3)c3nc(-c4nc5ccc(C)cc5s4)sc23)cc1.C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(CCC)cc3)c3nc(-c4ccc(C#N)cc4)sc23)cc1.C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(CCC)cc3)c3nc(/C=C/c4ccc(OC)cc4)sc23)cc1.C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCC)cc3)c3c2S/C(=C(/C#N)C(=O)OC(C)C)S3)cc1.

What is the InChIKey of [(2Z)-2-(1-cyano-2-oxo-2-propan-2-yloxyethylidene)-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-1,3-benzodithiol-7-yl] 4-ethoxybenzoate;[2-(4-cyanophenyl)-7-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-1,3-benzothiazol-4-yl] 4-propylbenzoate;[2-[(E)-2-(4-methoxyphenyl)ethenyl]-7-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-1,3-benzothiazol-4-yl] 4-propylbenzoate;(4-propylphenyl) 2-(6-methyl-1,3-benzothiazol-2-yl)-7-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-1,3-benzothiazole-4-carboxylate?

The InChIKey is ARGHCAGLVYOCGR-NJLABZDASA-N. The full InChI is InChI=1S/C42H41NO8S.C41H38N2O7S2.C40H36N2O7S.C38H37NO10S2/c1-4-10-29-11-16-31(17-12-29)41(45)50-35-24-25-36(40-39(35)43-37(52-40)26-15-30-13-20-33(47-3)21-14-30)51-42(46)32-18-22-34(23-19-32)48-27-8-6-7-9-28-49-38(44)5-2;1-4-10-27-12-16-30(17-13-27)49-41(46)31-20-22-33(37-36(31)43-39(52-37)38-42-32-21-11-26(3)25-34(32)51-38)50-40(45)28-14-18-29(19-15-28)47-23-8-6-7-9-24-48-35(44)5-2;1-3-9-27-10-16-30(17-11-27)39(44)48-33-22-23-34(37-36(33)42-38(50-37)29-14-12-28(26-41)13-15-29)49-40(45)31-18-20-32(21-19-31)46-24-7-5-6-8-25-47-35(43)4-2;1-5-32(40)46-22-10-8-7-9-21-45-28-17-13-26(14-18-28)36(42)49-31-20-19-30(48-35(41)25-11-15-27(16-12-25)44-6-2)33-34(31)51-38(50-33)29(23-39)37(43)47-24(3)4/h5,11-26H,2,4,6-10,27-28H2,1,3H3;5,11-22,25H,2,4,6-10,23-24H2,1,3H3;4,10-23H,2-3,5-9,24-25H2,1H3;5,11-20,24H,1,6-10,21-22H2,2-4H3/b26-15+;;;38-29-.

What are the key properties of [(2Z)-2-(1-cyano-2-oxo-2-propan-2-yloxyethylidene)-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-1,3-benzodithiol-7-yl] 4-ethoxybenzoate;[2-(4-cyanophenyl)-7-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-1,3-benzothiazol-4-yl] 4-propylbenzoate;[2-[(E)-2-(4-methoxyphenyl)ethenyl]-7-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-1,3-benzothiazol-4-yl] 4-propylbenzoate;(4-propylphenyl) 2-(6-methyl-1,3-benzothiazol-2-yl)-7-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-1,3-benzothiazole-4-carboxylate?

[(2Z)-2-(1-cyano-2-oxo-2-propan-2-yloxyethylidene)-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-1,3-benzodithiol-7-yl] 4-ethoxybenzoate;[2-(4-cyanophenyl)-7-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-1,3-benzothiazol-4-yl] 4-propylbenzoate;[2-[(E)-2-(4-methoxyphenyl)ethenyl]-7-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-1,3-benzothiazol-4-yl] 4-propylbenzoate;(4-propylphenyl) 2-(6-methyl-1,3-benzothiazol-2-yl)-7-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-1,3-benzothiazole-4-carboxylate has a molecular weight of 2875.40 g/mol, XLogP of 36.45, 67 rotatable bonds, 0 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for [(2Z)-2-(1-cyano-2-oxo-2-propan-2-yloxyethylidene)-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-1,3-benzodithiol-7-yl] 4-ethoxybenzoate;[2-(4-cyanophenyl)-7-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-1,3-benzothiazol-4-yl] 4-propylbenzoate;[2-[(E)-2-(4-methoxyphenyl)ethenyl]-7-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-1,3-benzothiazol-4-yl] 4-propylbenzoate;(4-propylphenyl) 2-(6-methyl-1,3-benzothiazol-2-yl)-7-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-1,3-benzothiazole-4-carboxylate is sourced from PubChem (CID 157205038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).