2-[3-(diethoxyphosphorylmethoxy)phenyl]-1,3-benzothiazole

C18H20NO4PS — CID 25117359

IUPAC2-[3-(diethoxyphosphorylmethoxy)phenyl]-1,3-benzothiazole
SMILESCCOP(=O)(COc1cccc(-c2nc3ccccc3s2)c1)OCC
InChIInChI=1S/C18H20NO4PS/c1-3-22-24(20,23-4-2)13-21-15-9-7-8-14(12-15)18-19-16-10-5-6-11-17(16)25-18/h5-12H,3-4,13H2,1-2H3
InChIKeyCDYCCEVCQYBIIR-UHFFFAOYSA-N
MW377.40 g/mol
LogP5.57
Rot. Bonds8

About 2-[3-(diethoxyphosphorylmethoxy)phenyl]-1,3-benzothiazole

2-[3-(diethoxyphosphorylmethoxy)phenyl]-1,3-benzothiazole (PubChem CID 25117359) has the molecular formula C18H20NO4PS and a molecular weight of 377.40 g/mol. Its IUPAC name is 2-[3-(diethoxyphosphorylmethoxy)phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[3-(diethoxyphosphorylmethoxy)phenyl]-1,3-benzothiazole
PubChem CID25117359
Molecular FormulaC18H20NO4PS
Molecular Weight377.40 g/mol
Exact Mass377.09
IUPAC Name2-[3-(diethoxyphosphorylmethoxy)phenyl]-1,3-benzothiazole
SMILESCCOP(=O)(COc1cccc(-c2nc3ccccc3s2)c1)OCC
InChIInChI=1S/C18H20NO4PS/c1-3-22-24(20,23-4-2)13-21-15-9-7-8-14(12-15)18-19-16-10-5-6-11-17(16)25-18/h5-12H,3-4,13H2,1-2H3
InChIKeyCDYCCEVCQYBIIR-UHFFFAOYSA-N
XLogP5.57
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.40
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(4-ethoxyphenyl)urea
CID 7120930
2-[3-(4-nitrophenoxy)phenyl]-1,3-benzothiazole
CID 9319908
4-[[3-(1,3-benzothiazol-2-yl)phenoxy]methyl]-6-methoxychromen-2-one
CID 11847501
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-3-ethoxybenzamide
CID 4283032
diethyl 2-[3-[6-(1,3-benzothiazol-2-yl)naphthalen-2-yl]oxypropyl]propanedioate
CID 23659929
2-[4-[[azepan-1-yl(ethoxy)phosphoryl]methyl]phenyl]-1,3-benzothiazole
CID 14783635
iridium;bis(2-phenyl-1,3-benzothiazole)
CID 87517023
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(3-methoxyphenyl)acetamide
CID 16911452
2-[4-(diethoxyphosphorylmethyl)-3-fluorophenyl]-5-fluoro-1,3-benzothiazole
CID 14545510
2-[4-(1,3-benzothiazol-2-yl)phenoxy]-N-(4-ethoxyphenyl)acetamide
CID 7919369
ethyl 2-[4-(1,3-benzothiazol-2-yl)-2-ethoxyphenoxy]acetate
CID 126198202
2-(4-ethylphenyl)-1,3-benzothiazole
CID 17307932

Frequently Asked Questions

What is the IUPAC name of 2-[3-(diethoxyphosphorylmethoxy)phenyl]-1,3-benzothiazole?
The IUPAC name of 2-[3-(diethoxyphosphorylmethoxy)phenyl]-1,3-benzothiazole (CID 25117359) is 2-[3-(diethoxyphosphorylmethoxy)phenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[3-(diethoxyphosphorylmethoxy)phenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[3-(diethoxyphosphorylmethoxy)phenyl]-1,3-benzothiazole is CCOP(=O)(COc1cccc(-c2nc3ccccc3s2)c1)OCC.
What is the InChIKey of 2-[3-(diethoxyphosphorylmethoxy)phenyl]-1,3-benzothiazole?
The InChIKey is CDYCCEVCQYBIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20NO4PS/c1-3-22-24(20,23-4-2)13-21-15-9-7-8-14(12-15)18-19-16-10-5-6-11-17(16)25-18/h5-12H,3-4,13H2,1-2H3.
What are the key properties of 2-[3-(diethoxyphosphorylmethoxy)phenyl]-1,3-benzothiazole?
2-[3-(diethoxyphosphorylmethoxy)phenyl]-1,3-benzothiazole has a molecular weight of 377.40 g/mol, XLogP of 5.57, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(diethoxyphosphorylmethoxy)phenyl]-1,3-benzothiazole is sourced from PubChem (CID 25117359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).