[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(4-ethylcyclohexyl)cyclohexyl]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate;4-O-[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-ethylcyclohexyl)phenyl] 1-O-[4-(2-prop-2-enoyloxyethoxy)phenyl] cyclohexane-1,4-dicarboxylate;[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-ethylphenyl)phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate;methane

C126H165N9O17S3 — CID 172955971

About [2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(4-ethylcyclohexyl)cyclohexyl]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate;4-O-[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-ethylcyclohexyl)phenyl] 1-O-[4-(2-prop-2-enoyloxyethoxy)phenyl] cyclohexane-1,4-dicarboxylate;[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-ethylphenyl)phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate;methane

[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(4-ethylcyclohexyl)cyclohexyl]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate;4-O-[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-ethylcyclohexyl)phenyl] 1-O-[4-(2-prop-2-enoyloxyethoxy)phenyl] cyclohexane-1,4-dicarboxylate;[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-ethylphenyl)phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate;methane (PubChem CID 172955971) has the molecular formula C126H165N9O17S3 and a molecular weight of 2173.95 g/mol. Its IUPAC name is [2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(4-ethylcyclohexyl)cyclohexyl]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate;4-O-[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-ethylcyclohexyl)phenyl] 1-O-[4-(2-prop-2-enoyloxyethoxy)phenyl] cyclohexane-1,4-dicarboxylate;[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-ethylphenyl)phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate;methane.

Molecular Properties

• Compound Name: [2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(4-ethylcyclohexyl)cyclohexyl]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate;4-O-[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-ethylcyclohexyl)phenyl] 1-O-[4-(2-prop-2-enoyloxyethoxy)phenyl] cyclohexane-1,4-dicarboxylate;[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-ethylphenyl)phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate;methane
• PubChem CID: 172955971
• Molecular Formula: C126H165N9O17S3
• Molecular Weight: 2173.95 g/mol
• Exact Mass: 2172.15
• IUPAC Name: [2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(4-ethylcyclohexyl)cyclohexyl]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate;4-O-[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-ethylcyclohexyl)phenyl] 1-O-[4-(2-prop-2-enoyloxyethoxy)phenyl] cyclohexane-1,4-dicarboxylate;[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-ethylphenyl)phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate;methane
• SMILES: C.C.C.C.C.C.C.C.C.C.C.C.C=CC(=O)OCCOc1ccc(C(=O)Oc2ccc(-c3ccc(CC)cc3)cc2/C=N/Nc2nc3ccccc3s2)cc1.C=CC(=O)OCCOc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(C4CCC(CC)CC4)cc3/C=N/Nc3nc4ccccc4s3)CC2)cc1.C=CC(=O)OCOc1ccc(C(=O)Oc2ccc(C3CCC(C4CCC(CC)CC4)CC3)cc2/C=N/Nc2nc3ccccc3s2)cc1
• InChI: InChI=1S/C41H45N3O7S.C39H43N3O5S.C34H29N3O5S.12CH4/c1-3-27-9-11-28(12-10-27)31-17-22-36(32(25-31)26-42-44-41-43-35-7-5-6-8-37(35)52-41)51-40(47)30-15-13-29(14-16-30)39(46)50-34-20-18-33(19-21-34)48-23-24-49-38(45)4-2;1-3-26-9-11-27(12-10-26)28-13-15-29(16-14-28)31-19-22-35(32(23-31)24-40-42-39-41-34-7-5-6-8-36(34)48-39)47-38(44)30-17-20-33(21-18-30)45-25-46-37(43)4-2;1-3-23-9-11-24(12-10-23)26-15-18-30(27(21-26)22-35-37-34-36-29-7-5-6-8-31(29)43-34)42-33(39)25-13-16-28(17-14-25)40-19-20-41-32(38)4-2;;;;;;;;;;;;/h4-8,17-22,25-30H,2-3,9-16,23-24H2,1H3,(H,43,44);4-8,17-24,26-29H,2-3,9-16,25H2,1H3,(H,41,42);4-18,21-22H,2-3,19-20H2,1H3,(H,36,37);12*1H4/b42-26+;40-24+;35-22+
• InChIKey: KQTGHLUJETXJSC-YZAYTXCISA-N
• XLogP: 33.30
• TPSA: 323.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 29
• Rotatable Bonds: 38
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2173.95
LogP ≤ 5	33.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(4-ethylcyclohexyl)cyclohexyl]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate;4-O-[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-ethylcyclohexyl)phenyl] 1-O-[4-(2-prop-2-enoyloxyethoxy)phenyl] cyclohexane-1,4-dicarboxylate;[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-ethylphenyl)phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate;methane?

The IUPAC name of [2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(4-ethylcyclohexyl)cyclohexyl]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate;4-O-[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-ethylcyclohexyl)phenyl] 1-O-[4-(2-prop-2-enoyloxyethoxy)phenyl] cyclohexane-1,4-dicarboxylate;[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-ethylphenyl)phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate;methane (CID 172955971) is [2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(4-ethylcyclohexyl)cyclohexyl]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate;4-O-[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-ethylcyclohexyl)phenyl] 1-O-[4-(2-prop-2-enoyloxyethoxy)phenyl] cyclohexane-1,4-dicarboxylate;[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-ethylphenyl)phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate;methane.

What is the SMILES notation for [2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(4-ethylcyclohexyl)cyclohexyl]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate;4-O-[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-ethylcyclohexyl)phenyl] 1-O-[4-(2-prop-2-enoyloxyethoxy)phenyl] cyclohexane-1,4-dicarboxylate;[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-ethylphenyl)phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate;methane?

The canonical SMILES for [2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(4-ethylcyclohexyl)cyclohexyl]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate;4-O-[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-ethylcyclohexyl)phenyl] 1-O-[4-(2-prop-2-enoyloxyethoxy)phenyl] cyclohexane-1,4-dicarboxylate;[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-ethylphenyl)phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate;methane is C.C.C.C.C.C.C.C.C.C.C.C.C=CC(=O)OCCOc1ccc(C(=O)Oc2ccc(-c3ccc(CC)cc3)cc2/C=N/Nc2nc3ccccc3s2)cc1.C=CC(=O)OCCOc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(C4CCC(CC)CC4)cc3/C=N/Nc3nc4ccccc4s3)CC2)cc1.C=CC(=O)OCOc1ccc(C(=O)Oc2ccc(C3CCC(C4CCC(CC)CC4)CC3)cc2/C=N/Nc2nc3ccccc3s2)cc1.

What is the InChIKey of [2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(4-ethylcyclohexyl)cyclohexyl]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate;4-O-[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-ethylcyclohexyl)phenyl] 1-O-[4-(2-prop-2-enoyloxyethoxy)phenyl] cyclohexane-1,4-dicarboxylate;[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-ethylphenyl)phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate;methane?

The InChIKey is KQTGHLUJETXJSC-YZAYTXCISA-N. The full InChI is InChI=1S/C41H45N3O7S.C39H43N3O5S.C34H29N3O5S.12CH4/c1-3-27-9-11-28(12-10-27)31-17-22-36(32(25-31)26-42-44-41-43-35-7-5-6-8-37(35)52-41)51-40(47)30-15-13-29(14-16-30)39(46)50-34-20-18-33(19-21-34)48-23-24-49-38(45)4-2;1-3-26-9-11-27(12-10-26)28-13-15-29(16-14-28)31-19-22-35(32(23-31)24-40-42-39-41-34-7-5-6-8-36(34)48-39)47-38(44)30-17-20-33(21-18-30)45-25-46-37(43)4-2;1-3-23-9-11-24(12-10-23)26-15-18-30(27(21-26)22-35-37-34-36-29-7-5-6-8-31(29)43-34)42-33(39)25-13-16-28(17-14-25)40-19-20-41-32(38)4-2;;;;;;;;;;;;/h4-8,17-22,25-30H,2-3,9-16,23-24H2,1H3,(H,43,44);4-8,17-24,26-29H,2-3,9-16,25H2,1H3,(H,41,42);4-18,21-22H,2-3,19-20H2,1H3,(H,36,37);12*1H4/b42-26+;40-24+;35-22+;;;;;;;;;;;;.

What are the key properties of [2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(4-ethylcyclohexyl)cyclohexyl]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate;4-O-[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-ethylcyclohexyl)phenyl] 1-O-[4-(2-prop-2-enoyloxyethoxy)phenyl] cyclohexane-1,4-dicarboxylate;[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-ethylphenyl)phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate;methane?

[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(4-ethylcyclohexyl)cyclohexyl]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate;4-O-[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-ethylcyclohexyl)phenyl] 1-O-[4-(2-prop-2-enoyloxyethoxy)phenyl] cyclohexane-1,4-dicarboxylate;[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-ethylphenyl)phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate;methane has a molecular weight of 2173.95 g/mol, XLogP of 33.30, 38 rotatable bonds, 3 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(4-ethylcyclohexyl)cyclohexyl]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate;4-O-[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-ethylcyclohexyl)phenyl] 1-O-[4-(2-prop-2-enoyloxyethoxy)phenyl] cyclohexane-1,4-dicarboxylate;[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-ethylphenyl)phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate;methane is sourced from PubChem (CID 172955971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).