methyl 5-[(R)-diethoxyphosphoryl-[(6-methoxy-1,3-benzothiazol-2-yl)amino]methyl]-2-hydroxybenzoate

C21H25N2O7PS — CID 72549954

IUPACmethyl 5-[(R)-diethoxyphosphoryl-[(6-methoxy-1,3-benzothiazol-2-yl)amino]methyl]-2-hydroxybenzoate
SMILESCCOP(=O)(OCC)[C@@H](Nc1nc2ccc(OC)cc2s1)c1ccc(O)c(C(=O)OC)c1
InChIInChI=1S/C21H25N2O7PS/c1-5-29-31(26,30-6-2)19(13-7-10-17(24)15(11-13)20(25)28-4)23-21-22-16-9-8-14(27-3)12-18(16)32-21/h7-12,19,24H,5-6H2,1-4H3,(H,22,23)/t19-/m1/s1
InChIKeyQQNBEGHUFQPJQY-LJQANCHMSA-N
MW480.48 g/mol
LogP5.17
Rot. Bonds10

About methyl 5-[(R)-diethoxyphosphoryl-[(6-methoxy-1,3-benzothiazol-2-yl)amino]methyl]-2-hydroxybenzoate

methyl 5-[(R)-diethoxyphosphoryl-[(6-methoxy-1,3-benzothiazol-2-yl)amino]methyl]-2-hydroxybenzoate (PubChem CID 72549954) has the molecular formula C21H25N2O7PS and a molecular weight of 480.48 g/mol. Its IUPAC name is methyl 5-[(R)-diethoxyphosphoryl-[(6-methoxy-1,3-benzothiazol-2-yl)amino]methyl]-2-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 5-[(R)-diethoxyphosphoryl-[(6-methoxy-1,3-benzothiazol-2-yl)amino]methyl]-2-hydroxybenzoate
PubChem CID72549954
Molecular FormulaC21H25N2O7PS
Molecular Weight480.48 g/mol
Exact Mass480.11
IUPAC Namemethyl 5-[(R)-diethoxyphosphoryl-[(6-methoxy-1,3-benzothiazol-2-yl)amino]methyl]-2-hydroxybenzoate
SMILESCCOP(=O)(OCC)[C@@H](Nc1nc2ccc(OC)cc2s1)c1ccc(O)c(C(=O)OC)c1
InChIInChI=1S/C21H25N2O7PS/c1-5-29-31(26,30-6-2)19(13-7-10-17(24)15(11-13)20(25)28-4)23-21-22-16-9-8-14(27-3)12-18(16)32-21/h7-12,19,24H,5-6H2,1-4H3,(H,22,23)/t19-/m1/s1
InChIKeyQQNBEGHUFQPJQY-LJQANCHMSA-N
XLogP5.17
TPSA116.21 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.48
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(R)-diethoxyphosphoryl-[(6-methoxy-1,3-benzothiazol-2-yl)amino]methyl]-2-hydroxybenzoate?
The IUPAC name of methyl 5-[(R)-diethoxyphosphoryl-[(6-methoxy-1,3-benzothiazol-2-yl)amino]methyl]-2-hydroxybenzoate (CID 72549954) is methyl 5-[(R)-diethoxyphosphoryl-[(6-methoxy-1,3-benzothiazol-2-yl)amino]methyl]-2-hydroxybenzoate.
What is the SMILES notation for methyl 5-[(R)-diethoxyphosphoryl-[(6-methoxy-1,3-benzothiazol-2-yl)amino]methyl]-2-hydroxybenzoate?
The canonical SMILES for methyl 5-[(R)-diethoxyphosphoryl-[(6-methoxy-1,3-benzothiazol-2-yl)amino]methyl]-2-hydroxybenzoate is CCOP(=O)(OCC)[C@@H](Nc1nc2ccc(OC)cc2s1)c1ccc(O)c(C(=O)OC)c1.
What is the InChIKey of methyl 5-[(R)-diethoxyphosphoryl-[(6-methoxy-1,3-benzothiazol-2-yl)amino]methyl]-2-hydroxybenzoate?
The InChIKey is QQNBEGHUFQPJQY-LJQANCHMSA-N. The full InChI is InChI=1S/C21H25N2O7PS/c1-5-29-31(26,30-6-2)19(13-7-10-17(24)15(11-13)20(25)28-4)23-21-22-16-9-8-14(27-3)12-18(16)32-21/h7-12,19,24H,5-6H2,1-4H3,(H,22,23)/t19-/m1/s1.
What are the key properties of methyl 5-[(R)-diethoxyphosphoryl-[(6-methoxy-1,3-benzothiazol-2-yl)amino]methyl]-2-hydroxybenzoate?
methyl 5-[(R)-diethoxyphosphoryl-[(6-methoxy-1,3-benzothiazol-2-yl)amino]methyl]-2-hydroxybenzoate has a molecular weight of 480.48 g/mol, XLogP of 5.17, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(R)-diethoxyphosphoryl-[(6-methoxy-1,3-benzothiazol-2-yl)amino]methyl]-2-hydroxybenzoate is sourced from PubChem (CID 72549954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).