N-[6-[(6-fluoro-3-pyridinyl)-hydroxymethylidene]-7-oxo-4,5-dihydro-1,3-benzothiazol-2-yl]acetamide

C15H12FN3O3S — CID 86653425

IUPACN-[6-[(6-fluoro-3-pyridinyl)-hydroxymethylidene]-7-oxo-4,5-dihydro-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2c(s1)C(=O)C(=C(O)c1ccc(F)nc1)CC2
InChIInChI=1S/C15H12FN3O3S/c1-7(20)18-15-19-10-4-3-9(13(22)14(10)23-15)12(21)8-2-5-11(16)17-6-8/h2,5-6,21H,3-4H2,1H3,(H,18,19,20)
InChIKeyYZTQYJPJTMYVIY-UHFFFAOYSA-N
MW333.34 g/mol
LogP2.73
Rot. Bonds2

About N-[6-[(6-fluoro-3-pyridinyl)-hydroxymethylidene]-7-oxo-4,5-dihydro-1,3-benzothiazol-2-yl]acetamide

N-[6-[(6-fluoro-3-pyridinyl)-hydroxymethylidene]-7-oxo-4,5-dihydro-1,3-benzothiazol-2-yl]acetamide (PubChem CID 86653425) has the molecular formula C15H12FN3O3S and a molecular weight of 333.34 g/mol. Its IUPAC name is N-[6-[(6-fluoro-3-pyridinyl)-hydroxymethylidene]-7-oxo-4,5-dihydro-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[6-[(6-fluoro-3-pyridinyl)-hydroxymethylidene]-7-oxo-4,5-dihydro-1,3-benzothiazol-2-yl]acetamide
PubChem CID86653425
Molecular FormulaC15H12FN3O3S
Molecular Weight333.34 g/mol
Exact Mass333.06
IUPAC NameN-[6-[(6-fluoro-3-pyridinyl)-hydroxymethylidene]-7-oxo-4,5-dihydro-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2c(s1)C(=O)C(=C(O)c1ccc(F)nc1)CC2
InChIInChI=1S/C15H12FN3O3S/c1-7(20)18-15-19-10-4-3-9(13(22)14(10)23-15)12(21)8-2-5-11(16)17-6-8/h2,5-6,21H,3-4H2,1H3,(H,18,19,20)
InChIKeyYZTQYJPJTMYVIY-UHFFFAOYSA-N
XLogP2.73
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-[(6-fluoro-3-pyridinyl)-hydroxymethylidene]-7-oxo-4,5-dihydro-1,3-benzothiazol-2-yl]acetamide?
The IUPAC name of N-[6-[(6-fluoro-3-pyridinyl)-hydroxymethylidene]-7-oxo-4,5-dihydro-1,3-benzothiazol-2-yl]acetamide (CID 86653425) is N-[6-[(6-fluoro-3-pyridinyl)-hydroxymethylidene]-7-oxo-4,5-dihydro-1,3-benzothiazol-2-yl]acetamide.
What is the SMILES notation for N-[6-[(6-fluoro-3-pyridinyl)-hydroxymethylidene]-7-oxo-4,5-dihydro-1,3-benzothiazol-2-yl]acetamide?
The canonical SMILES for N-[6-[(6-fluoro-3-pyridinyl)-hydroxymethylidene]-7-oxo-4,5-dihydro-1,3-benzothiazol-2-yl]acetamide is CC(=O)Nc1nc2c(s1)C(=O)C(=C(O)c1ccc(F)nc1)CC2.
What is the InChIKey of N-[6-[(6-fluoro-3-pyridinyl)-hydroxymethylidene]-7-oxo-4,5-dihydro-1,3-benzothiazol-2-yl]acetamide?
The InChIKey is YZTQYJPJTMYVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3O3S/c1-7(20)18-15-19-10-4-3-9(13(22)14(10)23-15)12(21)8-2-5-11(16)17-6-8/h2,5-6,21H,3-4H2,1H3,(H,18,19,20).
What are the key properties of N-[6-[(6-fluoro-3-pyridinyl)-hydroxymethylidene]-7-oxo-4,5-dihydro-1,3-benzothiazol-2-yl]acetamide?
N-[6-[(6-fluoro-3-pyridinyl)-hydroxymethylidene]-7-oxo-4,5-dihydro-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 333.34 g/mol, XLogP of 2.73, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(6-fluoro-3-pyridinyl)-hydroxymethylidene]-7-oxo-4,5-dihydro-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 86653425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).