6-[(5-fluoro-3-pyridinyl)-hydroxymethylidene]-2-(2-oxopropyl)-4,5-dihydro-1,3-benzothiazol-7-one

C16H13FN2O3S — CID 76750174

IUPAC6-[(5-fluoro-3-pyridinyl)-hydroxymethylidene]-2-(2-oxopropyl)-4,5-dihydro-1,3-benzothiazol-7-one
SMILESCC(=O)Cc1nc2c(s1)C(=O)C(=C(O)c1cncc(F)c1)CC2
InChIInChI=1S/C16H13FN2O3S/c1-8(20)4-13-19-12-3-2-11(15(22)16(12)23-13)14(21)9-5-10(17)7-18-6-9/h5-7,21H,2-4H2,1H3
InChIKeyWMQOVXAVVPOOGE-UHFFFAOYSA-N
MW332.36 g/mol
LogP2.91
Rot. Bonds3

About 6-[(5-fluoro-3-pyridinyl)-hydroxymethylidene]-2-(2-oxopropyl)-4,5-dihydro-1,3-benzothiazol-7-one

6-[(5-fluoro-3-pyridinyl)-hydroxymethylidene]-2-(2-oxopropyl)-4,5-dihydro-1,3-benzothiazol-7-one (PubChem CID 76750174) has the molecular formula C16H13FN2O3S and a molecular weight of 332.36 g/mol. Its IUPAC name is 6-[(5-fluoro-3-pyridinyl)-hydroxymethylidene]-2-(2-oxopropyl)-4,5-dihydro-1,3-benzothiazol-7-one.

Molecular Properties

Compound Name6-[(5-fluoro-3-pyridinyl)-hydroxymethylidene]-2-(2-oxopropyl)-4,5-dihydro-1,3-benzothiazol-7-one
PubChem CID76750174
Molecular FormulaC16H13FN2O3S
Molecular Weight332.36 g/mol
Exact Mass332.06
IUPAC Name6-[(5-fluoro-3-pyridinyl)-hydroxymethylidene]-2-(2-oxopropyl)-4,5-dihydro-1,3-benzothiazol-7-one
SMILESCC(=O)Cc1nc2c(s1)C(=O)C(=C(O)c1cncc(F)c1)CC2
InChIInChI=1S/C16H13FN2O3S/c1-8(20)4-13-19-12-3-2-11(15(22)16(12)23-13)14(21)9-5-10(17)7-18-6-9/h5-7,21H,2-4H2,1H3
InChIKeyWMQOVXAVVPOOGE-UHFFFAOYSA-N
XLogP2.91
TPSA80.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 6-[(5-fluoro-3-pyridinyl)-hydroxymethylidene]-2-(2-oxopropyl)-4,5-dihydro-1,3-benzothiazol-7-one?
The IUPAC name of 6-[(5-fluoro-3-pyridinyl)-hydroxymethylidene]-2-(2-oxopropyl)-4,5-dihydro-1,3-benzothiazol-7-one (CID 76750174) is 6-[(5-fluoro-3-pyridinyl)-hydroxymethylidene]-2-(2-oxopropyl)-4,5-dihydro-1,3-benzothiazol-7-one.
What is the SMILES notation for 6-[(5-fluoro-3-pyridinyl)-hydroxymethylidene]-2-(2-oxopropyl)-4,5-dihydro-1,3-benzothiazol-7-one?
The canonical SMILES for 6-[(5-fluoro-3-pyridinyl)-hydroxymethylidene]-2-(2-oxopropyl)-4,5-dihydro-1,3-benzothiazol-7-one is CC(=O)Cc1nc2c(s1)C(=O)C(=C(O)c1cncc(F)c1)CC2.
What is the InChIKey of 6-[(5-fluoro-3-pyridinyl)-hydroxymethylidene]-2-(2-oxopropyl)-4,5-dihydro-1,3-benzothiazol-7-one?
The InChIKey is WMQOVXAVVPOOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O3S/c1-8(20)4-13-19-12-3-2-11(15(22)16(12)23-13)14(21)9-5-10(17)7-18-6-9/h5-7,21H,2-4H2,1H3.
What are the key properties of 6-[(5-fluoro-3-pyridinyl)-hydroxymethylidene]-2-(2-oxopropyl)-4,5-dihydro-1,3-benzothiazol-7-one?
6-[(5-fluoro-3-pyridinyl)-hydroxymethylidene]-2-(2-oxopropyl)-4,5-dihydro-1,3-benzothiazol-7-one has a molecular weight of 332.36 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-fluoro-3-pyridinyl)-hydroxymethylidene]-2-(2-oxopropyl)-4,5-dihydro-1,3-benzothiazol-7-one is sourced from PubChem (CID 76750174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).