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

C19H21N2O7PS — CID 72549951

IUPACmethyl 5-[(R)-dimethoxyphosphoryl-[(6-methoxy-1,3-benzothiazol-2-yl)amino]methyl]-2-hydroxybenzoate
SMILESCOC(=O)c1cc([C@H](Nc2nc3ccc(OC)cc3s2)P(=O)(OC)OC)ccc1O
InChIInChI=1S/C19H21N2O7PS/c1-25-12-6-7-14-16(10-12)30-19(20-14)21-17(29(24,27-3)28-4)11-5-8-15(22)13(9-11)18(23)26-2/h5-10,17,22H,1-4H3,(H,20,21)/t17-/m1/s1
InChIKeyUFYZZKPXXAXJHI-QGZVFWFLSA-N
MW452.43 g/mol
LogP4.39
Rot. Bonds8

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

methyl 5-[(R)-dimethoxyphosphoryl-[(6-methoxy-1,3-benzothiazol-2-yl)amino]methyl]-2-hydroxybenzoate (PubChem CID 72549951) has the molecular formula C19H21N2O7PS and a molecular weight of 452.43 g/mol. Its IUPAC name is methyl 5-[(R)-dimethoxyphosphoryl-[(6-methoxy-1,3-benzothiazol-2-yl)amino]methyl]-2-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 5-[(R)-dimethoxyphosphoryl-[(6-methoxy-1,3-benzothiazol-2-yl)amino]methyl]-2-hydroxybenzoate
PubChem CID72549951
Molecular FormulaC19H21N2O7PS
Molecular Weight452.43 g/mol
Exact Mass452.08
IUPAC Namemethyl 5-[(R)-dimethoxyphosphoryl-[(6-methoxy-1,3-benzothiazol-2-yl)amino]methyl]-2-hydroxybenzoate
SMILESCOC(=O)c1cc([C@H](Nc2nc3ccc(OC)cc3s2)P(=O)(OC)OC)ccc1O
InChIInChI=1S/C19H21N2O7PS/c1-25-12-6-7-14-16(10-12)30-19(20-14)21-17(29(24,27-3)28-4)11-5-8-15(22)13(9-11)18(23)26-2/h5-10,17,22H,1-4H3,(H,20,21)/t17-/m1/s1
InChIKeyUFYZZKPXXAXJHI-QGZVFWFLSA-N
XLogP4.39
TPSA116.21 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.43
LogP ≤ 54.39
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)-dimethoxyphosphoryl-[(6-methoxy-1,3-benzothiazol-2-yl)amino]methyl]-2-hydroxybenzoate?
The IUPAC name of methyl 5-[(R)-dimethoxyphosphoryl-[(6-methoxy-1,3-benzothiazol-2-yl)amino]methyl]-2-hydroxybenzoate (CID 72549951) is methyl 5-[(R)-dimethoxyphosphoryl-[(6-methoxy-1,3-benzothiazol-2-yl)amino]methyl]-2-hydroxybenzoate.
What is the SMILES notation for methyl 5-[(R)-dimethoxyphosphoryl-[(6-methoxy-1,3-benzothiazol-2-yl)amino]methyl]-2-hydroxybenzoate?
The canonical SMILES for methyl 5-[(R)-dimethoxyphosphoryl-[(6-methoxy-1,3-benzothiazol-2-yl)amino]methyl]-2-hydroxybenzoate is COC(=O)c1cc([C@H](Nc2nc3ccc(OC)cc3s2)P(=O)(OC)OC)ccc1O.
What is the InChIKey of methyl 5-[(R)-dimethoxyphosphoryl-[(6-methoxy-1,3-benzothiazol-2-yl)amino]methyl]-2-hydroxybenzoate?
The InChIKey is UFYZZKPXXAXJHI-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H21N2O7PS/c1-25-12-6-7-14-16(10-12)30-19(20-14)21-17(29(24,27-3)28-4)11-5-8-15(22)13(9-11)18(23)26-2/h5-10,17,22H,1-4H3,(H,20,21)/t17-/m1/s1.
What are the key properties of methyl 5-[(R)-dimethoxyphosphoryl-[(6-methoxy-1,3-benzothiazol-2-yl)amino]methyl]-2-hydroxybenzoate?
methyl 5-[(R)-dimethoxyphosphoryl-[(6-methoxy-1,3-benzothiazol-2-yl)amino]methyl]-2-hydroxybenzoate has a molecular weight of 452.43 g/mol, XLogP of 4.39, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(R)-dimethoxyphosphoryl-[(6-methoxy-1,3-benzothiazol-2-yl)amino]methyl]-2-hydroxybenzoate is sourced from PubChem (CID 72549951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).