2-[4-(diethoxyphosphorylmethyl)-3-fluorophenyl]-5-fluoro-1,3-benzothiazole

C18H18F2NO3PS — CID 14545510

IUPAC2-[4-(diethoxyphosphorylmethyl)-3-fluorophenyl]-5-fluoro-1,3-benzothiazole
SMILESCCOP(=O)(Cc1ccc(-c2nc3cc(F)ccc3s2)cc1F)OCC
InChIInChI=1S/C18H18F2NO3PS/c1-3-23-25(22,24-4-2)11-13-6-5-12(9-15(13)20)18-21-16-10-14(19)7-8-17(16)26-18/h5-10H,3-4,11H2,1-2H3
InChIKeyHXZVBFAUNGQUNJ-UHFFFAOYSA-N
MW397.38 g/mol
LogP6.01
Rot. Bonds7

About 2-[4-(diethoxyphosphorylmethyl)-3-fluorophenyl]-5-fluoro-1,3-benzothiazole

2-[4-(diethoxyphosphorylmethyl)-3-fluorophenyl]-5-fluoro-1,3-benzothiazole (PubChem CID 14545510) has the molecular formula C18H18F2NO3PS and a molecular weight of 397.38 g/mol. Its IUPAC name is 2-[4-(diethoxyphosphorylmethyl)-3-fluorophenyl]-5-fluoro-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-(diethoxyphosphorylmethyl)-3-fluorophenyl]-5-fluoro-1,3-benzothiazole
PubChem CID14545510
Molecular FormulaC18H18F2NO3PS
Molecular Weight397.38 g/mol
Exact Mass397.07
IUPAC Name2-[4-(diethoxyphosphorylmethyl)-3-fluorophenyl]-5-fluoro-1,3-benzothiazole
SMILESCCOP(=O)(Cc1ccc(-c2nc3cc(F)ccc3s2)cc1F)OCC
InChIInChI=1S/C18H18F2NO3PS/c1-3-23-25(22,24-4-2)11-13-6-5-12(9-15(13)20)18-21-16-10-14(19)7-8-17(16)26-18/h5-10H,3-4,11H2,1-2H3
InChIKeyHXZVBFAUNGQUNJ-UHFFFAOYSA-N
XLogP6.01
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.38
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(diethoxyphosphorylmethyl)-3-fluorophenyl]-5-fluoro-1,3-benzothiazole?
The IUPAC name of 2-[4-(diethoxyphosphorylmethyl)-3-fluorophenyl]-5-fluoro-1,3-benzothiazole (CID 14545510) is 2-[4-(diethoxyphosphorylmethyl)-3-fluorophenyl]-5-fluoro-1,3-benzothiazole.
What is the SMILES notation for 2-[4-(diethoxyphosphorylmethyl)-3-fluorophenyl]-5-fluoro-1,3-benzothiazole?
The canonical SMILES for 2-[4-(diethoxyphosphorylmethyl)-3-fluorophenyl]-5-fluoro-1,3-benzothiazole is CCOP(=O)(Cc1ccc(-c2nc3cc(F)ccc3s2)cc1F)OCC.
What is the InChIKey of 2-[4-(diethoxyphosphorylmethyl)-3-fluorophenyl]-5-fluoro-1,3-benzothiazole?
The InChIKey is HXZVBFAUNGQUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2NO3PS/c1-3-23-25(22,24-4-2)11-13-6-5-12(9-15(13)20)18-21-16-10-14(19)7-8-17(16)26-18/h5-10H,3-4,11H2,1-2H3.
What are the key properties of 2-[4-(diethoxyphosphorylmethyl)-3-fluorophenyl]-5-fluoro-1,3-benzothiazole?
2-[4-(diethoxyphosphorylmethyl)-3-fluorophenyl]-5-fluoro-1,3-benzothiazole has a molecular weight of 397.38 g/mol, XLogP of 6.01, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(diethoxyphosphorylmethyl)-3-fluorophenyl]-5-fluoro-1,3-benzothiazole is sourced from PubChem (CID 14545510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).