1,3-benzothiazol-2-amine;[2-methanimidoyl-4-[2-[4-(4-pentylphenyl)phenyl]ethyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate

C49H53N3O5S — CID 157491703

IUPAC1,3-benzothiazol-2-amine;[2-methanimidoyl-4-[2-[4-(4-pentylphenyl)phenyl]ethyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
SMILESNc1nc2ccccc2s1.[H]/N=C/c1cc(CCc2ccc(-c3ccc(CCCCC)cc3)cc2)ccc1OC(=O)c1ccc(OCCCCCCOC(=O)C=C)cc1
InChIInChI=1S/C42H47NO5.C7H6N2S/c1-3-5-8-11-32-14-19-35(20-15-32)36-21-16-33(17-22-36)12-13-34-18-27-40(38(30-34)31-43)48-42(45)37-23-25-39(26-24-37)46-28-9-6-7-10-29-47-41(44)4-2;8-7-9-5-3-1-2-4-6(5)10-7/h4,14-27,30-31,43H,2-3,5-13,28-29H2,1H3;1-4H,(H2,8,9)/b43-31+;
InChIKeyBXIUVAFAUSDEPN-VRJFINBMSA-N
MW796.05 g/mol
LogP11.64
Rot. Bonds20

About 1,3-benzothiazol-2-amine;[2-methanimidoyl-4-[2-[4-(4-pentylphenyl)phenyl]ethyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate

1,3-benzothiazol-2-amine;[2-methanimidoyl-4-[2-[4-(4-pentylphenyl)phenyl]ethyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate (PubChem CID 157491703) has the molecular formula C49H53N3O5S and a molecular weight of 796.05 g/mol. Its IUPAC name is 1,3-benzothiazol-2-amine;[2-methanimidoyl-4-[2-[4-(4-pentylphenyl)phenyl]ethyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate.

Molecular Properties

Compound Name1,3-benzothiazol-2-amine;[2-methanimidoyl-4-[2-[4-(4-pentylphenyl)phenyl]ethyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
PubChem CID157491703
Molecular FormulaC49H53N3O5S
Molecular Weight796.05 g/mol
Exact Mass795.37
IUPAC Name1,3-benzothiazol-2-amine;[2-methanimidoyl-4-[2-[4-(4-pentylphenyl)phenyl]ethyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
SMILESNc1nc2ccccc2s1.[H]/N=C/c1cc(CCc2ccc(-c3ccc(CCCCC)cc3)cc2)ccc1OC(=O)c1ccc(OCCCCCCOC(=O)C=C)cc1
InChIInChI=1S/C42H47NO5.C7H6N2S/c1-3-5-8-11-32-14-19-35(20-15-32)36-21-16-33(17-22-36)12-13-34-18-27-40(38(30-34)31-43)48-42(45)37-23-25-39(26-24-37)46-28-9-6-7-10-29-47-41(44)4-2;8-7-9-5-3-1-2-4-6(5)10-7/h4,14-27,30-31,43H,2-3,5-13,28-29H2,1H3;1-4H,(H2,8,9)/b43-31+;
InChIKeyBXIUVAFAUSDEPN-VRJFINBMSA-N
XLogP11.64
TPSA124.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.05
LogP ≤ 511.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1,3-benzothiazol-2-amine;[2-methanimidoyl-4-(4-propylcyclohexyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 145123365
[5-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2-methanimidoyl-4-(4-propylphenyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 134235678
[2-methanimidoyl-4-(2-methoxyethyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 145093741
[3-[(E)-[1,3-benzothiazol-2-yl(dodecyl)hydrazinylidene]methyl]-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 90161140
(4-octylphenyl) 3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 90266004
(4-nonylphenyl) 3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 90265971
[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
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-octylbenzoate
CID 118216311
[4-(4-hexylphenoxy)carbonylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate
CID 90265962
[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-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;[2-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-4-(4-propylphenyl)phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 172972126
[4-(4-methanimidoylphenyl)phenyl] prop-2-enoate;[4-(4-octoxybenzoyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 90704922

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-amine;[2-methanimidoyl-4-[2-[4-(4-pentylphenyl)phenyl]ethyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?
The IUPAC name of 1,3-benzothiazol-2-amine;[2-methanimidoyl-4-[2-[4-(4-pentylphenyl)phenyl]ethyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate (CID 157491703) is 1,3-benzothiazol-2-amine;[2-methanimidoyl-4-[2-[4-(4-pentylphenyl)phenyl]ethyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate.
What is the SMILES notation for 1,3-benzothiazol-2-amine;[2-methanimidoyl-4-[2-[4-(4-pentylphenyl)phenyl]ethyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?
The canonical SMILES for 1,3-benzothiazol-2-amine;[2-methanimidoyl-4-[2-[4-(4-pentylphenyl)phenyl]ethyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate is Nc1nc2ccccc2s1.[H]/N=C/c1cc(CCc2ccc(-c3ccc(CCCCC)cc3)cc2)ccc1OC(=O)c1ccc(OCCCCCCOC(=O)C=C)cc1.
What is the InChIKey of 1,3-benzothiazol-2-amine;[2-methanimidoyl-4-[2-[4-(4-pentylphenyl)phenyl]ethyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?
The InChIKey is BXIUVAFAUSDEPN-VRJFINBMSA-N. The full InChI is InChI=1S/C42H47NO5.C7H6N2S/c1-3-5-8-11-32-14-19-35(20-15-32)36-21-16-33(17-22-36)12-13-34-18-27-40(38(30-34)31-43)48-42(45)37-23-25-39(26-24-37)46-28-9-6-7-10-29-47-41(44)4-2;8-7-9-5-3-1-2-4-6(5)10-7/h4,14-27,30-31,43H,2-3,5-13,28-29H2,1H3;1-4H,(H2,8,9)/b43-31+;.
What are the key properties of 1,3-benzothiazol-2-amine;[2-methanimidoyl-4-[2-[4-(4-pentylphenyl)phenyl]ethyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?
1,3-benzothiazol-2-amine;[2-methanimidoyl-4-[2-[4-(4-pentylphenyl)phenyl]ethyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate has a molecular weight of 796.05 g/mol, XLogP of 11.64, 20 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-amine;[2-methanimidoyl-4-[2-[4-(4-pentylphenyl)phenyl]ethyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate is sourced from PubChem (CID 157491703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).