[3-[(E)-N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethoxy)benzoate;[3-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-4-[4-(prop-2-enoyloxymethoxycarbonyloxy)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethoxycarbonyloxy)benzoate;1-O-[2-[2-(4-cyanophenyl)-4-[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-7-yl]ethyl] 4-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate;methane

C140H154N8O38S3 — CID 172973238

About [3-[(E)-N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethoxy)benzoate;[3-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-4-[4-(prop-2-enoyloxymethoxycarbonyloxy)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethoxycarbonyloxy)benzoate;1-O-[2-[2-(4-cyanophenyl)-4-[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-7-yl]ethyl] 4-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate;methane

[3-[(E)-N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethoxy)benzoate;[3-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-4-[4-(prop-2-enoyloxymethoxycarbonyloxy)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethoxycarbonyloxy)benzoate;1-O-[2-[2-(4-cyanophenyl)-4-[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-7-yl]ethyl] 4-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate;methane (PubChem CID 172973238) has the molecular formula C140H154N8O38S3 and a molecular weight of 2652.99 g/mol. Its IUPAC name is [3-[(E)-N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethoxy)benzoate;[3-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-4-[4-(prop-2-enoyloxymethoxycarbonyloxy)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethoxycarbonyloxy)benzoate;1-O-[2-[2-(4-cyanophenyl)-4-[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-7-yl]ethyl] 4-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate;methane.

Molecular Properties

• Compound Name: [3-[(E)-N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethoxy)benzoate;[3-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-4-[4-(prop-2-enoyloxymethoxycarbonyloxy)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethoxycarbonyloxy)benzoate;1-O-[2-[2-(4-cyanophenyl)-4-[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-7-yl]ethyl] 4-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate;methane
• PubChem CID: 172973238
• Molecular Formula: C140H154N8O38S3
• Molecular Weight: 2652.99 g/mol
• Exact Mass: 2650.95
• IUPAC Name: [3-[(E)-N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethoxy)benzoate;[3-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-4-[4-(prop-2-enoyloxymethoxycarbonyloxy)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethoxycarbonyloxy)benzoate;1-O-[2-[2-(4-cyanophenyl)-4-[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-7-yl]ethyl] 4-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate;methane
• SMILES: C.C.C.C.C.C.C.C.C.C.C.C.C=CC(=O)OCOC(=O)Oc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OC(=O)OCOC(=O)C=C)cc3)c(/C=N/N(C)c3nc4ccccc4s3)c2)cc1.C=CC(=O)OCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCOC(=O)C=C)cc3)c(/C(C)=N/Nc3nc4ccccc4s3)c2)cc1.C=CC(=O)OCOc1ccc(OC(=O)C2CCC(C(=O)OCCc3ccc(OC(=O)C4CCC(C(=O)Oc5ccc(OCOC(=O)C=C)cc5)CC4)c4nc(-c5ccc(C#N)cc5)sc34)CC2)cc1
• InChI: InChI=1S/C52H48N2O14S.C39H29N3O14S.C37H29N3O10S.12CH4/c1-3-44(55)64-30-62-39-18-22-41(23-19-39)66-50(58)36-11-9-35(10-12-36)49(57)61-28-27-33-17-26-43(46-47(33)69-48(54-46)34-7-5-32(29-53)6-8-34)68-52(60)38-15-13-37(14-16-38)51(59)67-42-24-20-40(21-25-42)63-31-65-45(56)4-2;1-4-33(43)49-22-51-38(47)54-27-14-10-24(11-15-27)35(45)53-29-18-19-31(26(20-29)21-40-42(3)37-41-30-8-6-7-9-32(30)57-37)56-36(46)25-12-16-28(17-13-25)55-39(48)52-23-50-34(44)5-2;1-4-33(41)47-21-45-26-14-10-24(11-15-26)35(43)49-28-18-19-31(50-36(44)25-12-16-27(17-13-25)46-22-48-34(42)5-2)29(20-28)23(3)39-40-37-38-30-8-6-7-9-32(30)51-37;;;;;;;;;;;;/h3-8,17-26,35-38H,1-2,9-16,27-28,30-31H2;4-21H,1-2,22-23H2,3H3;4-20H,1-2,21-22H2,3H3,(H,38,40);12*1H4/b;40-21+;39-23+
• InChIKey: PEYBBDCZBHIVPL-MWRFZBOSSA-N
• XLogP: 29.73
• TPSA: 578.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 49
• Rotatable Bonds: 49
• Heavy Atoms: 189
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2652.99
LogP ≤ 5	29.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	49

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[(E)-N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethoxy)benzoate;[3-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-4-[4-(prop-2-enoyloxymethoxycarbonyloxy)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethoxycarbonyloxy)benzoate;1-O-[2-[2-(4-cyanophenyl)-4-[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-7-yl]ethyl] 4-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate;methane?

The IUPAC name of [3-[(E)-N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethoxy)benzoate;[3-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-4-[4-(prop-2-enoyloxymethoxycarbonyloxy)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethoxycarbonyloxy)benzoate;1-O-[2-[2-(4-cyanophenyl)-4-[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-7-yl]ethyl] 4-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate;methane (CID 172973238) is [3-[(E)-N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethoxy)benzoate;[3-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-4-[4-(prop-2-enoyloxymethoxycarbonyloxy)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethoxycarbonyloxy)benzoate;1-O-[2-[2-(4-cyanophenyl)-4-[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-7-yl]ethyl] 4-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate;methane.

What is the SMILES notation for [3-[(E)-N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethoxy)benzoate;[3-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-4-[4-(prop-2-enoyloxymethoxycarbonyloxy)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethoxycarbonyloxy)benzoate;1-O-[2-[2-(4-cyanophenyl)-4-[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-7-yl]ethyl] 4-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate;methane?

The canonical SMILES for [3-[(E)-N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethoxy)benzoate;[3-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-4-[4-(prop-2-enoyloxymethoxycarbonyloxy)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethoxycarbonyloxy)benzoate;1-O-[2-[2-(4-cyanophenyl)-4-[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-7-yl]ethyl] 4-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate;methane is C.C.C.C.C.C.C.C.C.C.C.C.C=CC(=O)OCOC(=O)Oc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OC(=O)OCOC(=O)C=C)cc3)c(/C=N/N(C)c3nc4ccccc4s3)c2)cc1.C=CC(=O)OCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCOC(=O)C=C)cc3)c(/C(C)=N/Nc3nc4ccccc4s3)c2)cc1.C=CC(=O)OCOc1ccc(OC(=O)C2CCC(C(=O)OCCc3ccc(OC(=O)C4CCC(C(=O)Oc5ccc(OCOC(=O)C=C)cc5)CC4)c4nc(-c5ccc(C#N)cc5)sc34)CC2)cc1.

What is the InChIKey of [3-[(E)-N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethoxy)benzoate;[3-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-4-[4-(prop-2-enoyloxymethoxycarbonyloxy)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethoxycarbonyloxy)benzoate;1-O-[2-[2-(4-cyanophenyl)-4-[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-7-yl]ethyl] 4-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate;methane?

The InChIKey is PEYBBDCZBHIVPL-MWRFZBOSSA-N. The full InChI is InChI=1S/C52H48N2O14S.C39H29N3O14S.C37H29N3O10S.12CH4/c1-3-44(55)64-30-62-39-18-22-41(23-19-39)66-50(58)36-11-9-35(10-12-36)49(57)61-28-27-33-17-26-43(46-47(33)69-48(54-46)34-7-5-32(29-53)6-8-34)68-52(60)38-15-13-37(14-16-38)51(59)67-42-24-20-40(21-25-42)63-31-65-45(56)4-2;1-4-33(43)49-22-51-38(47)54-27-14-10-24(11-15-27)35(45)53-29-18-19-31(26(20-29)21-40-42(3)37-41-30-8-6-7-9-32(30)57-37)56-36(46)25-12-16-28(17-13-25)55-39(48)52-23-50-34(44)5-2;1-4-33(41)47-21-45-26-14-10-24(11-15-26)35(43)49-28-18-19-31(50-36(44)25-12-16-27(17-13-25)46-22-48-34(42)5-2)29(20-28)23(3)39-40-37-38-30-8-6-7-9-32(30)51-37;;;;;;;;;;;;/h3-8,17-26,35-38H,1-2,9-16,27-28,30-31H2;4-21H,1-2,22-23H2,3H3;4-20H,1-2,21-22H2,3H3,(H,38,40);12*1H4/b;40-21+;39-23+;;;;;;;;;;;;.

What are the key properties of [3-[(E)-N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethoxy)benzoate;[3-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-4-[4-(prop-2-enoyloxymethoxycarbonyloxy)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethoxycarbonyloxy)benzoate;1-O-[2-[2-(4-cyanophenyl)-4-[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-7-yl]ethyl] 4-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate;methane?

[3-[(E)-N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethoxy)benzoate;[3-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-4-[4-(prop-2-enoyloxymethoxycarbonyloxy)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethoxycarbonyloxy)benzoate;1-O-[2-[2-(4-cyanophenyl)-4-[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-7-yl]ethyl] 4-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate;methane has a molecular weight of 2652.99 g/mol, XLogP of 29.73, 49 rotatable bonds, 1 hydrogen bond donors, and 49 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(E)-N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethoxy)benzoate;[3-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-4-[4-(prop-2-enoyloxymethoxycarbonyloxy)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethoxycarbonyloxy)benzoate;1-O-[2-[2-(4-cyanophenyl)-4-[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-7-yl]ethyl] 4-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate;methane is sourced from PubChem (CID 172973238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).