1,3-benzothiazol-2-ylhydrazine;[2,5-bis[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate;[2,5-diformyl-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate;2,5-dihydroxyterephthalaldehyde;4-(3-prop-2-enoyloxypropoxy)benzoic acid

C110H97N9O31S3 — CID 172974507

IUPAC1,3-benzothiazol-2-ylhydrazine;[2,5-bis[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate;[2,5-diformyl-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate;2,5-dihydroxyterephthalaldehyde;4-(3-prop-2-enoyloxypropoxy)benzoic acid
SMILESC=CC(=O)OCCCOc1ccc(C(=O)O)cc1.C=CC(=O)OCCCOc1ccc(C(=O)Oc2cc(/C=N/Nc3nc4ccccc4s3)c(OC(=O)c3ccc(OCCCOC(=O)C=C)cc3)cc2/C=N/Nc2nc3ccccc3s2)cc1.C=CC(=O)OCCCOc1ccc(C(=O)Oc2cc(C=O)c(OC(=O)c3ccc(OCCCOC(=O)C=C)cc3)cc2C=O)cc1.NNc1nc2ccccc2s1.O=Cc1cc(O)c(C=O)cc1O
InChIInChI=1S/C48H40N6O10S2.C34H30O12.C13H14O5.C8H6O4.C7H7N3S/c1-3-43(55)61-25-9-23-59-35-19-15-31(16-20-35)45(57)63-39-27-34(30-50-54-48-52-38-12-6-8-14-42(38)66-48)40(28-33(39)29-49-53-47-51-37-11-5-7-13-41(37)65-47)64-46(58)32-17-21-36(22-18-32)60-24-10-26-62-44(56)4-2;1-3-31(37)43-17-5-15-41-27-11-7-23(8-12-27)33(39)45-29-19-26(22-36)30(20-25(29)21-35)46-34(40)24-9-13-28(14-10-24)42-16-6-18-44-32(38)4-2;1-2-12(14)18-9-3-8-17-11-6-4-10(5-7-11)13(15)16;9-3-5-1-7(11)6(4-10)2-8(5)12;8-10-7-9-5-3-1-2-4-6(5)11-7/h3-8,11-22,27-30H,1-2,9-10,23-26H2,(H,51,53)(H,52,54);3-4,7-14,19-22H,1-2,5-6,15-18H2;2,4-7H,1,3,8-9H2,(H,15,16);1-4,11-12H;1-4H,8H2,(H,9,10)/b49-29+,50-30+;;;;
InChIKeyKUUBEPICNNHHQS-NORXESBHSA-N
MW2137.22 g/mol
LogP18.17
Rot. Bonds50

About 1,3-benzothiazol-2-ylhydrazine;[2,5-bis[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate;[2,5-diformyl-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate;2,5-dihydroxyterephthalaldehyde;4-(3-prop-2-enoyloxypropoxy)benzoic acid

1,3-benzothiazol-2-ylhydrazine;[2,5-bis[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate;[2,5-diformyl-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate;2,5-dihydroxyterephthalaldehyde;4-(3-prop-2-enoyloxypropoxy)benzoic acid (PubChem CID 172974507) has the molecular formula C110H97N9O31S3 and a molecular weight of 2137.22 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylhydrazine;[2,5-bis[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate;[2,5-diformyl-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate;2,5-dihydroxyterephthalaldehyde;4-(3-prop-2-enoyloxypropoxy)benzoic acid.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylhydrazine;[2,5-bis[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate;[2,5-diformyl-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate;2,5-dihydroxyterephthalaldehyde;4-(3-prop-2-enoyloxypropoxy)benzoic acid
PubChem CID172974507
Molecular FormulaC110H97N9O31S3
Molecular Weight2137.22 g/mol
Exact Mass2135.55
IUPAC Name1,3-benzothiazol-2-ylhydrazine;[2,5-bis[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate;[2,5-diformyl-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate;2,5-dihydroxyterephthalaldehyde;4-(3-prop-2-enoyloxypropoxy)benzoic acid
SMILESC=CC(=O)OCCCOc1ccc(C(=O)O)cc1.C=CC(=O)OCCCOc1ccc(C(=O)Oc2cc(/C=N/Nc3nc4ccccc4s3)c(OC(=O)c3ccc(OCCCOC(=O)C=C)cc3)cc2/C=N/Nc2nc3ccccc3s2)cc1.C=CC(=O)OCCCOc1ccc(C(=O)Oc2cc(C=O)c(OC(=O)c3ccc(OCCCOC(=O)C=C)cc3)cc2C=O)cc1.NNc1nc2ccccc2s1.O=Cc1cc(O)c(C=O)cc1O
InChIInChI=1S/C48H40N6O10S2.C34H30O12.C13H14O5.C8H6O4.C7H7N3S/c1-3-43(55)61-25-9-23-59-35-19-15-31(16-20-35)45(57)63-39-27-34(30-50-54-48-52-38-12-6-8-14-42(38)66-48)40(28-33(39)29-49-53-47-51-37-11-5-7-13-41(37)65-47)64-46(58)32-17-21-36(22-18-32)60-24-10-26-62-44(56)4-2;1-3-31(37)43-17-5-15-41-27-11-7-23(8-12-27)33(39)45-29-19-26(22-36)30(20-25(29)21-35)46-34(40)24-9-13-28(14-10-24)42-16-6-18-44-32(38)4-2;1-2-12(14)18-9-3-8-17-11-6-4-10(5-7-11)13(15)16;9-3-5-1-7(11)6(4-10)2-8(5)12;8-10-7-9-5-3-1-2-4-6(5)11-7/h3-8,11-22,27-30H,1-2,9-10,23-26H2,(H,51,53)(H,52,54);3-4,7-14,19-22H,1-2,5-6,15-18H2;2,4-7H,1,3,8-9H2,(H,15,16);1-4,11-12H;1-4H,8H2,(H,9,10)/b49-29+,50-30+;;;;
InChIKeyKUUBEPICNNHHQS-NORXESBHSA-N
XLogP18.17
TPSA554.39 Ų
H-Bond Donors7
H-Bond Acceptors42
Rotatable Bonds50
Heavy Atoms153
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002137.22
LogP ≤ 518.17
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1042

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze 1,3-benzothiazol-2-ylhydrazine;[2,5-bis[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate;[2,5-diformyl-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate;2,5-dihydroxyterephthalaldehyde;4-(3-prop-2-enoyloxypropoxy)benzoic acid with MolForge

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Related Compounds

[2,5-bis[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(8-oxodec-9-enoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[2,5-bis[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 172962687
[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[3,4-bis(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 3,4-bis(3-prop-2-enoyloxypropoxy)benzoate
CID 134312788
[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethoxy)benzoate
CID 172917732
[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-7-(2-methylprop-2-enoyloxy)-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxynaphthalen-1-yl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-3-(2-methylprop-2-enoyloxy)-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-7-(6-prop-2-enoyloxyhexoxy)-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxynaphthalen-1-yl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 172981526
[5-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2-methanimidoyl-4-(4-propylphenyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 134235678
[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-butoxycyclohexa-1,3-diene-1-carbonyl)oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 140915674
[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-ethoxyphenyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 172945633
[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxyphenyl] 3,4-bis[(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxy]benzoate
CID 122419006
[4-[4-(6-formyloxyhexoxy)benzoyl]oxy-3-[(E)-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)hydrazinylidene]methyl]naphthalen-1-yl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 134550908
2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[3-(4-prop-2-enoyloxybutoxy)-2-(3-prop-2-enoyloxypropanoyloxy)propoxy]benzoyl]oxyphenyl]ethyl 4-[3-(4-prop-2-enoyloxybutoxy)-2-(3-prop-2-enoyloxypropanoyloxy)propoxy]benzoate
CID 122417029
[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylcyclohexyl)phenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate
CID 122417091
4-O-[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-methyl cyclohexane-1,4-dicarboxylate
CID 139459355

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylhydrazine;[2,5-bis[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate;[2,5-diformyl-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate;2,5-dihydroxyterephthalaldehyde;4-(3-prop-2-enoyloxypropoxy)benzoic acid?
The IUPAC name of 1,3-benzothiazol-2-ylhydrazine;[2,5-bis[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate;[2,5-diformyl-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate;2,5-dihydroxyterephthalaldehyde;4-(3-prop-2-enoyloxypropoxy)benzoic acid (CID 172974507) is 1,3-benzothiazol-2-ylhydrazine;[2,5-bis[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate;[2,5-diformyl-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate;2,5-dihydroxyterephthalaldehyde;4-(3-prop-2-enoyloxypropoxy)benzoic acid.
What is the SMILES notation for 1,3-benzothiazol-2-ylhydrazine;[2,5-bis[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate;[2,5-diformyl-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate;2,5-dihydroxyterephthalaldehyde;4-(3-prop-2-enoyloxypropoxy)benzoic acid?
The canonical SMILES for 1,3-benzothiazol-2-ylhydrazine;[2,5-bis[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate;[2,5-diformyl-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate;2,5-dihydroxyterephthalaldehyde;4-(3-prop-2-enoyloxypropoxy)benzoic acid is C=CC(=O)OCCCOc1ccc(C(=O)O)cc1.C=CC(=O)OCCCOc1ccc(C(=O)Oc2cc(/C=N/Nc3nc4ccccc4s3)c(OC(=O)c3ccc(OCCCOC(=O)C=C)cc3)cc2/C=N/Nc2nc3ccccc3s2)cc1.C=CC(=O)OCCCOc1ccc(C(=O)Oc2cc(C=O)c(OC(=O)c3ccc(OCCCOC(=O)C=C)cc3)cc2C=O)cc1.NNc1nc2ccccc2s1.O=Cc1cc(O)c(C=O)cc1O.
What is the InChIKey of 1,3-benzothiazol-2-ylhydrazine;[2,5-bis[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate;[2,5-diformyl-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate;2,5-dihydroxyterephthalaldehyde;4-(3-prop-2-enoyloxypropoxy)benzoic acid?
The InChIKey is KUUBEPICNNHHQS-NORXESBHSA-N. The full InChI is InChI=1S/C48H40N6O10S2.C34H30O12.C13H14O5.C8H6O4.C7H7N3S/c1-3-43(55)61-25-9-23-59-35-19-15-31(16-20-35)45(57)63-39-27-34(30-50-54-48-52-38-12-6-8-14-42(38)66-48)40(28-33(39)29-49-53-47-51-37-11-5-7-13-41(37)65-47)64-46(58)32-17-21-36(22-18-32)60-24-10-26-62-44(56)4-2;1-3-31(37)43-17-5-15-41-27-11-7-23(8-12-27)33(39)45-29-19-26(22-36)30(20-25(29)21-35)46-34(40)24-9-13-28(14-10-24)42-16-6-18-44-32(38)4-2;1-2-12(14)18-9-3-8-17-11-6-4-10(5-7-11)13(15)16;9-3-5-1-7(11)6(4-10)2-8(5)12;8-10-7-9-5-3-1-2-4-6(5)11-7/h3-8,11-22,27-30H,1-2,9-10,23-26H2,(H,51,53)(H,52,54);3-4,7-14,19-22H,1-2,5-6,15-18H2;2,4-7H,1,3,8-9H2,(H,15,16);1-4,11-12H;1-4H,8H2,(H,9,10)/b49-29+,50-30+;;;;.
What are the key properties of 1,3-benzothiazol-2-ylhydrazine;[2,5-bis[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate;[2,5-diformyl-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate;2,5-dihydroxyterephthalaldehyde;4-(3-prop-2-enoyloxypropoxy)benzoic acid?
1,3-benzothiazol-2-ylhydrazine;[2,5-bis[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate;[2,5-diformyl-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate;2,5-dihydroxyterephthalaldehyde;4-(3-prop-2-enoyloxypropoxy)benzoic acid has a molecular weight of 2137.22 g/mol, XLogP of 18.17, 50 rotatable bonds, 7 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylhydrazine;[2,5-bis[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate;[2,5-diformyl-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate;2,5-dihydroxyterephthalaldehyde;4-(3-prop-2-enoyloxypropoxy)benzoic acid is sourced from PubChem (CID 172974507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).