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

C13H8ClFN2O2S — CID 58265689

IUPAC(6Z)-2-chloro-6-[(6-fluoro-3-pyridinyl)-hydroxymethylidene]-4,5-dihydro-1,3-benzothiazol-7-one
SMILESO=C1/C(=C(\O)c2ccc(F)nc2)CCc2nc(Cl)sc21
InChIInChI=1S/C13H8ClFN2O2S/c14-13-17-8-3-2-7(11(19)12(8)20-13)10(18)6-1-4-9(15)16-5-6/h1,4-5,18H,2-3H2/b10-7-
InChIKeyLFWRCGTZPVJPBW-YFHOEESVSA-N
MW310.74 g/mol
LogP3.43
Rot. Bonds1

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

(6Z)-2-chloro-6-[(6-fluoro-3-pyridinyl)-hydroxymethylidene]-4,5-dihydro-1,3-benzothiazol-7-one (PubChem CID 58265689) has the molecular formula C13H8ClFN2O2S and a molecular weight of 310.74 g/mol. Its IUPAC name is (6Z)-2-chloro-6-[(6-fluoro-3-pyridinyl)-hydroxymethylidene]-4,5-dihydro-1,3-benzothiazol-7-one.

Molecular Properties

Compound Name(6Z)-2-chloro-6-[(6-fluoro-3-pyridinyl)-hydroxymethylidene]-4,5-dihydro-1,3-benzothiazol-7-one
PubChem CID58265689
Molecular FormulaC13H8ClFN2O2S
Molecular Weight310.74 g/mol
Exact Mass310.00
IUPAC Name(6Z)-2-chloro-6-[(6-fluoro-3-pyridinyl)-hydroxymethylidene]-4,5-dihydro-1,3-benzothiazol-7-one
SMILESO=C1/C(=C(\O)c2ccc(F)nc2)CCc2nc(Cl)sc21
InChIInChI=1S/C13H8ClFN2O2S/c14-13-17-8-3-2-7(11(19)12(8)20-13)10(18)6-1-4-9(15)16-5-6/h1,4-5,18H,2-3H2/b10-7-
InChIKeyLFWRCGTZPVJPBW-YFHOEESVSA-N
XLogP3.43
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.74
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (6Z)-2-chloro-6-[(6-fluoro-3-pyridinyl)-hydroxymethylidene]-4,5-dihydro-1,3-benzothiazol-7-one?
The IUPAC name of (6Z)-2-chloro-6-[(6-fluoro-3-pyridinyl)-hydroxymethylidene]-4,5-dihydro-1,3-benzothiazol-7-one (CID 58265689) is (6Z)-2-chloro-6-[(6-fluoro-3-pyridinyl)-hydroxymethylidene]-4,5-dihydro-1,3-benzothiazol-7-one.
What is the SMILES notation for (6Z)-2-chloro-6-[(6-fluoro-3-pyridinyl)-hydroxymethylidene]-4,5-dihydro-1,3-benzothiazol-7-one?
The canonical SMILES for (6Z)-2-chloro-6-[(6-fluoro-3-pyridinyl)-hydroxymethylidene]-4,5-dihydro-1,3-benzothiazol-7-one is O=C1/C(=C(\O)c2ccc(F)nc2)CCc2nc(Cl)sc21.
What is the InChIKey of (6Z)-2-chloro-6-[(6-fluoro-3-pyridinyl)-hydroxymethylidene]-4,5-dihydro-1,3-benzothiazol-7-one?
The InChIKey is LFWRCGTZPVJPBW-YFHOEESVSA-N. The full InChI is InChI=1S/C13H8ClFN2O2S/c14-13-17-8-3-2-7(11(19)12(8)20-13)10(18)6-1-4-9(15)16-5-6/h1,4-5,18H,2-3H2/b10-7-.
What are the key properties of (6Z)-2-chloro-6-[(6-fluoro-3-pyridinyl)-hydroxymethylidene]-4,5-dihydro-1,3-benzothiazol-7-one?
(6Z)-2-chloro-6-[(6-fluoro-3-pyridinyl)-hydroxymethylidene]-4,5-dihydro-1,3-benzothiazol-7-one has a molecular weight of 310.74 g/mol, XLogP of 3.43, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-2-chloro-6-[(6-fluoro-3-pyridinyl)-hydroxymethylidene]-4,5-dihydro-1,3-benzothiazol-7-one is sourced from PubChem (CID 58265689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).