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

C21H25N2O7PS — CID 71519733

IUPACmethyl 5-[diethoxyphosphoryl-[(5-methoxy-1,3-benzothiazol-2-yl)amino]methyl]-2-hydroxybenzoate
SMILESCCOP(=O)(OCC)C(Nc1nc2cc(OC)ccc2s1)c1ccc(O)c(C(=O)OC)c1
InChIInChI=1S/C21H25N2O7PS/c1-5-29-31(26,30-6-2)19(13-7-9-17(24)15(11-13)20(25)28-4)23-21-22-16-12-14(27-3)8-10-18(16)32-21/h7-12,19,24H,5-6H2,1-4H3,(H,22,23)
InChIKeyQKHXYVSKSUOZKQ-UHFFFAOYSA-N
MW480.48 g/mol
LogP5.17
Rot. Bonds10

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

methyl 5-[diethoxyphosphoryl-[(5-methoxy-1,3-benzothiazol-2-yl)amino]methyl]-2-hydroxybenzoate (PubChem CID 71519733) has the molecular formula C21H25N2O7PS and a molecular weight of 480.48 g/mol. Its IUPAC name is methyl 5-[diethoxyphosphoryl-[(5-methoxy-1,3-benzothiazol-2-yl)amino]methyl]-2-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 5-[diethoxyphosphoryl-[(5-methoxy-1,3-benzothiazol-2-yl)amino]methyl]-2-hydroxybenzoate
PubChem CID71519733
Molecular FormulaC21H25N2O7PS
Molecular Weight480.48 g/mol
Exact Mass480.11
IUPAC Namemethyl 5-[diethoxyphosphoryl-[(5-methoxy-1,3-benzothiazol-2-yl)amino]methyl]-2-hydroxybenzoate
SMILESCCOP(=O)(OCC)C(Nc1nc2cc(OC)ccc2s1)c1ccc(O)c(C(=O)OC)c1
InChIInChI=1S/C21H25N2O7PS/c1-5-29-31(26,30-6-2)19(13-7-9-17(24)15(11-13)20(25)28-4)23-21-22-16-12-14(27-3)8-10-18(16)32-21/h7-12,19,24H,5-6H2,1-4H3,(H,22,23)
InChIKeyQKHXYVSKSUOZKQ-UHFFFAOYSA-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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Related Compounds

N-[diethoxyphosphoryl-(4-methylphenyl)methyl]-1,3-benzothiazol-2-amine
CID 102493388
N-[diethoxyphosphoryl-(4-nitrophenyl)methyl]-6-methyl-1,3-benzothiazol-2-amine
CID 3875715
CID 71477733
CID 71477733
N-[1-(4-methoxyphenyl)ethyl]-5-methyl-1,3-benzothiazol-2-amine
CID 66241808
methyl 2-hydroxy-5-(1,2,3-trihydroxypropyl)benzoate
CID 170818438
5-methoxy-1,3-benzothiazole-2-carboxylic acid
CID 45077357
ethyl 5-[(5-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-4-thiocyanatothiophene-2-carboxylate
CID 7513130
N-[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-4-nitroaniline
CID 102356738
N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 718596
2,5-dimethoxy-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide
CID 16850615
2-[(R)-amino(diethoxyphosphoryl)methyl]-4-methoxyphenol
CID 171192137
5-methoxy-N-prop-2-ynyl-1,3-benzothiazol-2-amine
CID 45077219

Frequently Asked Questions

What is the IUPAC name of methyl 5-[diethoxyphosphoryl-[(5-methoxy-1,3-benzothiazol-2-yl)amino]methyl]-2-hydroxybenzoate?
The IUPAC name of methyl 5-[diethoxyphosphoryl-[(5-methoxy-1,3-benzothiazol-2-yl)amino]methyl]-2-hydroxybenzoate (CID 71519733) is methyl 5-[diethoxyphosphoryl-[(5-methoxy-1,3-benzothiazol-2-yl)amino]methyl]-2-hydroxybenzoate.
What is the SMILES notation for methyl 5-[diethoxyphosphoryl-[(5-methoxy-1,3-benzothiazol-2-yl)amino]methyl]-2-hydroxybenzoate?
The canonical SMILES for methyl 5-[diethoxyphosphoryl-[(5-methoxy-1,3-benzothiazol-2-yl)amino]methyl]-2-hydroxybenzoate is CCOP(=O)(OCC)C(Nc1nc2cc(OC)ccc2s1)c1ccc(O)c(C(=O)OC)c1.
What is the InChIKey of methyl 5-[diethoxyphosphoryl-[(5-methoxy-1,3-benzothiazol-2-yl)amino]methyl]-2-hydroxybenzoate?
The InChIKey is QKHXYVSKSUOZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N2O7PS/c1-5-29-31(26,30-6-2)19(13-7-9-17(24)15(11-13)20(25)28-4)23-21-22-16-12-14(27-3)8-10-18(16)32-21/h7-12,19,24H,5-6H2,1-4H3,(H,22,23).
What are the key properties of methyl 5-[diethoxyphosphoryl-[(5-methoxy-1,3-benzothiazol-2-yl)amino]methyl]-2-hydroxybenzoate?
methyl 5-[diethoxyphosphoryl-[(5-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-[diethoxyphosphoryl-[(5-methoxy-1,3-benzothiazol-2-yl)amino]methyl]-2-hydroxybenzoate is sourced from PubChem (CID 71519733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).