2-[(E)-(1-benzylquinolin-4-ylidene)methyl]-3-(3-diethoxyphosphorylpropyl)-1,3-benzothiazol-2-ol

C31H35N2O4PS — CID 89392276

IUPAC2-[(E)-(1-benzylquinolin-4-ylidene)methyl]-3-(3-diethoxyphosphorylpropyl)-1,3-benzothiazol-2-ol
SMILESCCOP(=O)(CCCN1c2ccccc2SC1(O)/C=C1\C=CN(Cc2ccccc2)c2ccccc21)OCC
InChIInChI=1S/C31H35N2O4PS/c1-3-36-38(35,37-4-2)22-12-20-33-29-17-10-11-18-30(29)39-31(33,34)23-26-19-21-32(24-25-13-6-5-7-14-25)28-16-9-8-15-27(26)28/h5-11,13-19,21,23,34H,3-4,12,20,22,24H2,1-2H3/b26-23+
InChIKeyVWSUVONZOVHIKD-WNAAXNPUSA-N
MW562.67 g/mol
LogP7.52
Rot. Bonds11

About 2-[(E)-(1-benzylquinolin-4-ylidene)methyl]-3-(3-diethoxyphosphorylpropyl)-1,3-benzothiazol-2-ol

2-[(E)-(1-benzylquinolin-4-ylidene)methyl]-3-(3-diethoxyphosphorylpropyl)-1,3-benzothiazol-2-ol (PubChem CID 89392276) has the molecular formula C31H35N2O4PS and a molecular weight of 562.67 g/mol. Its IUPAC name is 2-[(E)-(1-benzylquinolin-4-ylidene)methyl]-3-(3-diethoxyphosphorylpropyl)-1,3-benzothiazol-2-ol.

Molecular Properties

Compound Name2-[(E)-(1-benzylquinolin-4-ylidene)methyl]-3-(3-diethoxyphosphorylpropyl)-1,3-benzothiazol-2-ol
PubChem CID89392276
Molecular FormulaC31H35N2O4PS
Molecular Weight562.67 g/mol
Exact Mass562.21
IUPAC Name2-[(E)-(1-benzylquinolin-4-ylidene)methyl]-3-(3-diethoxyphosphorylpropyl)-1,3-benzothiazol-2-ol
SMILESCCOP(=O)(CCCN1c2ccccc2SC1(O)/C=C1\C=CN(Cc2ccccc2)c2ccccc21)OCC
InChIInChI=1S/C31H35N2O4PS/c1-3-36-38(35,37-4-2)22-12-20-33-29-17-10-11-18-30(29)39-31(33,34)23-26-19-21-32(24-25-13-6-5-7-14-25)28-16-9-8-15-27(26)28/h5-11,13-19,21,23,34H,3-4,12,20,22,24H2,1-2H3/b26-23+
InChIKeyVWSUVONZOVHIKD-WNAAXNPUSA-N
XLogP7.52
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.67
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(1-benzylquinolin-4-ylidene)methyl]-3-(3-diethoxyphosphorylpropyl)-1,3-benzothiazol-2-ol?
The IUPAC name of 2-[(E)-(1-benzylquinolin-4-ylidene)methyl]-3-(3-diethoxyphosphorylpropyl)-1,3-benzothiazol-2-ol (CID 89392276) is 2-[(E)-(1-benzylquinolin-4-ylidene)methyl]-3-(3-diethoxyphosphorylpropyl)-1,3-benzothiazol-2-ol.
What is the SMILES notation for 2-[(E)-(1-benzylquinolin-4-ylidene)methyl]-3-(3-diethoxyphosphorylpropyl)-1,3-benzothiazol-2-ol?
The canonical SMILES for 2-[(E)-(1-benzylquinolin-4-ylidene)methyl]-3-(3-diethoxyphosphorylpropyl)-1,3-benzothiazol-2-ol is CCOP(=O)(CCCN1c2ccccc2SC1(O)/C=C1\C=CN(Cc2ccccc2)c2ccccc21)OCC.
What is the InChIKey of 2-[(E)-(1-benzylquinolin-4-ylidene)methyl]-3-(3-diethoxyphosphorylpropyl)-1,3-benzothiazol-2-ol?
The InChIKey is VWSUVONZOVHIKD-WNAAXNPUSA-N. The full InChI is InChI=1S/C31H35N2O4PS/c1-3-36-38(35,37-4-2)22-12-20-33-29-17-10-11-18-30(29)39-31(33,34)23-26-19-21-32(24-25-13-6-5-7-14-25)28-16-9-8-15-27(26)28/h5-11,13-19,21,23,34H,3-4,12,20,22,24H2,1-2H3/b26-23+.
What are the key properties of 2-[(E)-(1-benzylquinolin-4-ylidene)methyl]-3-(3-diethoxyphosphorylpropyl)-1,3-benzothiazol-2-ol?
2-[(E)-(1-benzylquinolin-4-ylidene)methyl]-3-(3-diethoxyphosphorylpropyl)-1,3-benzothiazol-2-ol has a molecular weight of 562.67 g/mol, XLogP of 7.52, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(1-benzylquinolin-4-ylidene)methyl]-3-(3-diethoxyphosphorylpropyl)-1,3-benzothiazol-2-ol is sourced from PubChem (CID 89392276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).