cadmium(2+);bis(2-[3,4,5-tris(11-prop-2-enoyloxyundecoxy)phenyl]-1,3-benzothiazole-5-carboxylate)

C112H160CdN2O22S2 — CID 87872943

IUPACcadmium(2+);bis(2-[3,4,5-tris(11-prop-2-enoyloxyundecoxy)phenyl]-1,3-benzothiazole-5-carboxylate)
SMILESC=CC(=O)OCCCCCCCCCCCOc1cc(-c2nc3cc(C(=O)[O-])ccc3s2)cc(OCCCCCCCCCCCOC(=O)C=C)c1OCCCCCCCCCCCOC(=O)C=C.C=CC(=O)OCCCCCCCCCCCOc1cc(-c2nc3cc(C(=O)[O-])ccc3s2)cc(OCCCCCCCCCCCOC(=O)C=C)c1OCCCCCCCCCCCOC(=O)C=C.[Cd+2]
InChIInChI=1S/2C56H81NO11S.Cd/c2*1-4-51(58)65-38-30-24-18-12-7-10-16-22-28-36-63-48-43-46(55-57-47-42-45(56(61)62)34-35-50(47)69-55)44-49(64-37-29-23-17-11-8-13-19-25-31-39-66-52(59)5-2)54(48)68-41-33-27-21-15-9-14-20-26-32-40-67-53(60)6-3;/h2*4-6,34-35,42-44H,1-3,7-33,36-41H2,(H,61,62);/q;;+2/p-2
InChIKeyUGDWHPDLMFLIJR-UHFFFAOYSA-L
MW2063.05 g/mol
LogP26.36
Rot. Bonds88

About cadmium(2+);bis(2-[3,4,5-tris(11-prop-2-enoyloxyundecoxy)phenyl]-1,3-benzothiazole-5-carboxylate)

cadmium(2+);bis(2-[3,4,5-tris(11-prop-2-enoyloxyundecoxy)phenyl]-1,3-benzothiazole-5-carboxylate) (PubChem CID 87872943) has the molecular formula C112H160CdN2O22S2 and a molecular weight of 2063.05 g/mol. Its IUPAC name is cadmium(2+);bis(2-[3,4,5-tris(11-prop-2-enoyloxyundecoxy)phenyl]-1,3-benzothiazole-5-carboxylate).

Molecular Properties

Compound Namecadmium(2+);bis(2-[3,4,5-tris(11-prop-2-enoyloxyundecoxy)phenyl]-1,3-benzothiazole-5-carboxylate)
PubChem CID87872943
Molecular FormulaC112H160CdN2O22S2
Molecular Weight2063.05 g/mol
Exact Mass2062.99
IUPAC Namecadmium(2+);bis(2-[3,4,5-tris(11-prop-2-enoyloxyundecoxy)phenyl]-1,3-benzothiazole-5-carboxylate)
SMILESC=CC(=O)OCCCCCCCCCCCOc1cc(-c2nc3cc(C(=O)[O-])ccc3s2)cc(OCCCCCCCCCCCOC(=O)C=C)c1OCCCCCCCCCCCOC(=O)C=C.C=CC(=O)OCCCCCCCCCCCOc1cc(-c2nc3cc(C(=O)[O-])ccc3s2)cc(OCCCCCCCCCCCOC(=O)C=C)c1OCCCCCCCCCCCOC(=O)C=C.[Cd+2]
InChIInChI=1S/2C56H81NO11S.Cd/c2*1-4-51(58)65-38-30-24-18-12-7-10-16-22-28-36-63-48-43-46(55-57-47-42-45(56(61)62)34-35-50(47)69-55)44-49(64-37-29-23-17-11-8-13-19-25-31-39-66-52(59)5-2)54(48)68-41-33-27-21-15-9-14-20-26-32-40-67-53(60)6-3;/h2*4-6,34-35,42-44H,1-3,7-33,36-41H2,(H,61,62);/q;;+2/p-2
InChIKeyUGDWHPDLMFLIJR-UHFFFAOYSA-L
XLogP26.36
TPSA319.22 Ų
H-Bond Donors
H-Bond Acceptors26
Rotatable Bonds88
Heavy Atoms139
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002063.05
LogP ≤ 526.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cadmium(2+);bis(2-[3,4,5-tris(11-prop-2-enoyloxyundecoxy)phenyl]-1,3-benzothiazole-5-carboxylate)?
The IUPAC name of cadmium(2+);bis(2-[3,4,5-tris(11-prop-2-enoyloxyundecoxy)phenyl]-1,3-benzothiazole-5-carboxylate) (CID 87872943) is cadmium(2+);bis(2-[3,4,5-tris(11-prop-2-enoyloxyundecoxy)phenyl]-1,3-benzothiazole-5-carboxylate).
What is the SMILES notation for cadmium(2+);bis(2-[3,4,5-tris(11-prop-2-enoyloxyundecoxy)phenyl]-1,3-benzothiazole-5-carboxylate)?
The canonical SMILES for cadmium(2+);bis(2-[3,4,5-tris(11-prop-2-enoyloxyundecoxy)phenyl]-1,3-benzothiazole-5-carboxylate) is C=CC(=O)OCCCCCCCCCCCOc1cc(-c2nc3cc(C(=O)[O-])ccc3s2)cc(OCCCCCCCCCCCOC(=O)C=C)c1OCCCCCCCCCCCOC(=O)C=C.C=CC(=O)OCCCCCCCCCCCOc1cc(-c2nc3cc(C(=O)[O-])ccc3s2)cc(OCCCCCCCCCCCOC(=O)C=C)c1OCCCCCCCCCCCOC(=O)C=C.[Cd+2].
What is the InChIKey of cadmium(2+);bis(2-[3,4,5-tris(11-prop-2-enoyloxyundecoxy)phenyl]-1,3-benzothiazole-5-carboxylate)?
The InChIKey is UGDWHPDLMFLIJR-UHFFFAOYSA-L. The full InChI is InChI=1S/2C56H81NO11S.Cd/c2*1-4-51(58)65-38-30-24-18-12-7-10-16-22-28-36-63-48-43-46(55-57-47-42-45(56(61)62)34-35-50(47)69-55)44-49(64-37-29-23-17-11-8-13-19-25-31-39-66-52(59)5-2)54(48)68-41-33-27-21-15-9-14-20-26-32-40-67-53(60)6-3;/h2*4-6,34-35,42-44H,1-3,7-33,36-41H2,(H,61,62);/q;;+2/p-2.
What are the key properties of cadmium(2+);bis(2-[3,4,5-tris(11-prop-2-enoyloxyundecoxy)phenyl]-1,3-benzothiazole-5-carboxylate)?
cadmium(2+);bis(2-[3,4,5-tris(11-prop-2-enoyloxyundecoxy)phenyl]-1,3-benzothiazole-5-carboxylate) has a molecular weight of 2063.05 g/mol, XLogP of 26.36, 88 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for cadmium(2+);bis(2-[3,4,5-tris(11-prop-2-enoyloxyundecoxy)phenyl]-1,3-benzothiazole-5-carboxylate) is sourced from PubChem (CID 87872943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).