[(2-acetamido-6-bromo-1,3-benzothiazol-5-yl)-difluoromethyl]phosphonous acid

C10H8BrF2N2O3PS — CID 162604049

IUPAC[(2-acetamido-6-bromo-1,3-benzothiazol-5-yl)-difluoromethyl]phosphonous acid
SMILESCC(=O)Nc1nc2cc(C(F)(F)P(O)O)c(Br)cc2s1
InChIInChI=1S/C10H8BrF2N2O3PS/c1-4(16)14-9-15-7-2-5(10(12,13)19(17)18)6(11)3-8(7)20-9/h2-3,17-18H,1H3,(H,14,15,16)
InChIKeyQHSLTJHKVHLJSK-UHFFFAOYSA-N
MW385.13 g/mol
LogP3.36
Rot. Bonds3

About [(2-acetamido-6-bromo-1,3-benzothiazol-5-yl)-difluoromethyl]phosphonous acid

[(2-acetamido-6-bromo-1,3-benzothiazol-5-yl)-difluoromethyl]phosphonous acid (PubChem CID 162604049) has the molecular formula C10H8BrF2N2O3PS and a molecular weight of 385.13 g/mol. Its IUPAC name is [(2-acetamido-6-bromo-1,3-benzothiazol-5-yl)-difluoromethyl]phosphonous acid.

Molecular Properties

Compound Name[(2-acetamido-6-bromo-1,3-benzothiazol-5-yl)-difluoromethyl]phosphonous acid
PubChem CID162604049
Molecular FormulaC10H8BrF2N2O3PS
Molecular Weight385.13 g/mol
Exact Mass383.91
IUPAC Name[(2-acetamido-6-bromo-1,3-benzothiazol-5-yl)-difluoromethyl]phosphonous acid
SMILESCC(=O)Nc1nc2cc(C(F)(F)P(O)O)c(Br)cc2s1
InChIInChI=1S/C10H8BrF2N2O3PS/c1-4(16)14-9-15-7-2-5(10(12,13)19(17)18)6(11)3-8(7)20-9/h2-3,17-18H,1H3,(H,14,15,16)
InChIKeyQHSLTJHKVHLJSK-UHFFFAOYSA-N
XLogP3.36
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.13
LogP ≤ 53.36
H-Bond Donors ≤ 53
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-acetamido-6-bromo-1,3-benzothiazol-5-yl)-difluoromethyl]phosphonous acid?
The IUPAC name of [(2-acetamido-6-bromo-1,3-benzothiazol-5-yl)-difluoromethyl]phosphonous acid (CID 162604049) is [(2-acetamido-6-bromo-1,3-benzothiazol-5-yl)-difluoromethyl]phosphonous acid.
What is the SMILES notation for [(2-acetamido-6-bromo-1,3-benzothiazol-5-yl)-difluoromethyl]phosphonous acid?
The canonical SMILES for [(2-acetamido-6-bromo-1,3-benzothiazol-5-yl)-difluoromethyl]phosphonous acid is CC(=O)Nc1nc2cc(C(F)(F)P(O)O)c(Br)cc2s1.
What is the InChIKey of [(2-acetamido-6-bromo-1,3-benzothiazol-5-yl)-difluoromethyl]phosphonous acid?
The InChIKey is QHSLTJHKVHLJSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF2N2O3PS/c1-4(16)14-9-15-7-2-5(10(12,13)19(17)18)6(11)3-8(7)20-9/h2-3,17-18H,1H3,(H,14,15,16).
What are the key properties of [(2-acetamido-6-bromo-1,3-benzothiazol-5-yl)-difluoromethyl]phosphonous acid?
[(2-acetamido-6-bromo-1,3-benzothiazol-5-yl)-difluoromethyl]phosphonous acid has a molecular weight of 385.13 g/mol, XLogP of 3.36, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-acetamido-6-bromo-1,3-benzothiazol-5-yl)-difluoromethyl]phosphonous acid is sourced from PubChem (CID 162604049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).