[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;[3-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethoxy)benzoate;methane;4-O-[2-(4-nitrophenyl)-7-[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-4-yl] 1-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate

C183H196N10O50S3 — CID 172940867

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;[3-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethoxy)benzoate;methane;4-O-[2-(4-nitrophenyl)-7-[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-4-yl] 1-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate

[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;[3-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethoxy)benzoate;methane;4-O-[2-(4-nitrophenyl)-7-[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-4-yl] 1-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate (PubChem CID 172940867) has the molecular formula C183H196N10O50S3 and a molecular weight of 3431.80 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;[3-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethoxy)benzoate;methane;4-O-[2-(4-nitrophenyl)-7-[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-4-yl] 1-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate.

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;[3-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethoxy)benzoate;methane;4-O-[2-(4-nitrophenyl)-7-[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-4-yl] 1-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate
• PubChem CID: 172940867
• Molecular Formula: C183H196N10O50S3
• Molecular Weight: 3431.80 g/mol
• Exact Mass: 3429.23
• 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;[3-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethoxy)benzoate;methane;4-O-[2-(4-nitrophenyl)-7-[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-4-yl] 1-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate
• SMILES: C.C.C.C.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(C(=O)Oc2ccc(OC(=O)c3ccc(OCOC(=O)C=C)cc3)c(/C=N/N=C3c4ccccc4-c4ccccc43)c2)cc1.C=CC(=O)OCOc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(OC(=O)C4CCC(C(=O)Oc5ccc(OCOC(=O)C=C)cc5)CC4)c4sc(-c5ccc([N+](=O)[O-])cc5)nc34)CC2)cc1
• InChI: InChI=1S/C49H44N2O16S.C42H30N2O10.C39H29N3O14S.C37H29N3O10S.16CH4/c1-3-41(52)62-27-60-35-17-21-37(22-18-35)64-46(54)30-5-9-32(10-6-30)48(56)66-39-25-26-40(44-43(39)50-45(68-44)29-13-15-34(16-14-29)51(58)59)67-49(57)33-11-7-31(8-12-33)47(55)65-38-23-19-36(20-24-38)61-28-63-42(53)4-2;1-3-38(45)51-25-49-30-17-13-27(14-18-30)41(47)53-32-21-22-37(54-42(48)28-15-19-31(20-16-28)50-26-52-39(46)4-2)29(23-32)24-43-44-40-35-11-7-5-9-33(35)34-10-6-8-12-36(34)40;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;;;;;;;;;;;;;;;;/h3-4,13-26,30-33H,1-2,5-12,27-28H2;3-24H,1-2,25-26H2;4-21H,1-2,22-23H2,3H3;4-20H,1-2,21-22H2,3H3,(H,38,40);16*1H4/b;43-24+;40-21+;39-23+
• InChIKey: ZSDXAGLEMZMTMP-IUPBLTRHSA-N
• XLogP: 39.23
• TPSA: 746.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 62
• Rotatable Bonds: 62
• Heavy Atoms: 246
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3431.80
LogP ≤ 5	39.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	62

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': 'nitro_group', '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;[3-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethoxy)benzoate;methane;4-O-[2-(4-nitrophenyl)-7-[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-4-yl] 1-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate?

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;[3-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethoxy)benzoate;methane;4-O-[2-(4-nitrophenyl)-7-[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-4-yl] 1-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate (CID 172940867) 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;[3-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethoxy)benzoate;methane;4-O-[2-(4-nitrophenyl)-7-[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-4-yl] 1-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate.

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;[3-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethoxy)benzoate;methane;4-O-[2-(4-nitrophenyl)-7-[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-4-yl] 1-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate?

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;[3-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethoxy)benzoate;methane;4-O-[2-(4-nitrophenyl)-7-[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-4-yl] 1-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate is C.C.C.C.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(C(=O)Oc2ccc(OC(=O)c3ccc(OCOC(=O)C=C)cc3)c(/C=N/N=C3c4ccccc4-c4ccccc43)c2)cc1.C=CC(=O)OCOc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(OC(=O)C4CCC(C(=O)Oc5ccc(OCOC(=O)C=C)cc5)CC4)c4sc(-c5ccc([N+](=O)[O-])cc5)nc34)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;[3-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethoxy)benzoate;methane;4-O-[2-(4-nitrophenyl)-7-[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-4-yl] 1-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate?

The InChIKey is ZSDXAGLEMZMTMP-IUPBLTRHSA-N. The full InChI is InChI=1S/C49H44N2O16S.C42H30N2O10.C39H29N3O14S.C37H29N3O10S.16CH4/c1-3-41(52)62-27-60-35-17-21-37(22-18-35)64-46(54)30-5-9-32(10-6-30)48(56)66-39-25-26-40(44-43(39)50-45(68-44)29-13-15-34(16-14-29)51(58)59)67-49(57)33-11-7-31(8-12-33)47(55)65-38-23-19-36(20-24-38)61-28-63-42(53)4-2;1-3-38(45)51-25-49-30-17-13-27(14-18-30)41(47)53-32-21-22-37(54-42(48)28-15-19-31(20-16-28)50-26-52-39(46)4-2)29(23-32)24-43-44-40-35-11-7-5-9-33(35)34-10-6-8-12-36(34)40;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;;;;;;;;;;;;;;;;/h3-4,13-26,30-33H,1-2,5-12,27-28H2;3-24H,1-2,25-26H2;4-21H,1-2,22-23H2,3H3;4-20H,1-2,21-22H2,3H3,(H,38,40);16*1H4/b;43-24+;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;[3-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethoxy)benzoate;methane;4-O-[2-(4-nitrophenyl)-7-[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-4-yl] 1-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate?

[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;[3-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethoxy)benzoate;methane;4-O-[2-(4-nitrophenyl)-7-[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-4-yl] 1-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate has a molecular weight of 3431.80 g/mol, XLogP of 39.23, 62 rotatable bonds, 1 hydrogen bond donors, and 62 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;[3-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethoxy)benzoate;methane;4-O-[2-(4-nitrophenyl)-7-[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-4-yl] 1-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 172940867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).