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

C17H15FN2O3S2 — CID 76750161

IUPACS-ethyl 2-[6-[(6-fluoro-3-pyridinyl)-hydroxymethylidene]-7-oxo-4,5-dihydro-1,3-benzothiazol-2-yl]ethanethioate
SMILESCCSC(=O)Cc1nc2c(s1)C(=O)C(=C(O)c1ccc(F)nc1)CC2
InChIInChI=1S/C17H15FN2O3S2/c1-2-24-14(21)7-13-20-11-5-4-10(16(23)17(11)25-13)15(22)9-3-6-12(18)19-8-9/h3,6,8,22H,2,4-5,7H2,1H3
InChIKeyPUVVYVVQNUBDRX-UHFFFAOYSA-N
MW378.45 g/mol
LogP3.60
Rot. Bonds4

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

S-ethyl 2-[6-[(6-fluoro-3-pyridinyl)-hydroxymethylidene]-7-oxo-4,5-dihydro-1,3-benzothiazol-2-yl]ethanethioate (PubChem CID 76750161) has the molecular formula C17H15FN2O3S2 and a molecular weight of 378.45 g/mol. Its IUPAC name is S-ethyl 2-[6-[(6-fluoro-3-pyridinyl)-hydroxymethylidene]-7-oxo-4,5-dihydro-1,3-benzothiazol-2-yl]ethanethioate.

Molecular Properties

Compound NameS-ethyl 2-[6-[(6-fluoro-3-pyridinyl)-hydroxymethylidene]-7-oxo-4,5-dihydro-1,3-benzothiazol-2-yl]ethanethioate
PubChem CID76750161
Molecular FormulaC17H15FN2O3S2
Molecular Weight378.45 g/mol
Exact Mass378.05
IUPAC NameS-ethyl 2-[6-[(6-fluoro-3-pyridinyl)-hydroxymethylidene]-7-oxo-4,5-dihydro-1,3-benzothiazol-2-yl]ethanethioate
SMILESCCSC(=O)Cc1nc2c(s1)C(=O)C(=C(O)c1ccc(F)nc1)CC2
InChIInChI=1S/C17H15FN2O3S2/c1-2-24-14(21)7-13-20-11-5-4-10(16(23)17(11)25-13)15(22)9-3-6-12(18)19-8-9/h3,6,8,22H,2,4-5,7H2,1H3
InChIKeyPUVVYVVQNUBDRX-UHFFFAOYSA-N
XLogP3.60
TPSA80.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-ethyl 2-[6-[(6-fluoro-3-pyridinyl)-hydroxymethylidene]-7-oxo-4,5-dihydro-1,3-benzothiazol-2-yl]ethanethioate?
The IUPAC name of S-ethyl 2-[6-[(6-fluoro-3-pyridinyl)-hydroxymethylidene]-7-oxo-4,5-dihydro-1,3-benzothiazol-2-yl]ethanethioate (CID 76750161) is S-ethyl 2-[6-[(6-fluoro-3-pyridinyl)-hydroxymethylidene]-7-oxo-4,5-dihydro-1,3-benzothiazol-2-yl]ethanethioate.
What is the SMILES notation for S-ethyl 2-[6-[(6-fluoro-3-pyridinyl)-hydroxymethylidene]-7-oxo-4,5-dihydro-1,3-benzothiazol-2-yl]ethanethioate?
The canonical SMILES for S-ethyl 2-[6-[(6-fluoro-3-pyridinyl)-hydroxymethylidene]-7-oxo-4,5-dihydro-1,3-benzothiazol-2-yl]ethanethioate is CCSC(=O)Cc1nc2c(s1)C(=O)C(=C(O)c1ccc(F)nc1)CC2.
What is the InChIKey of S-ethyl 2-[6-[(6-fluoro-3-pyridinyl)-hydroxymethylidene]-7-oxo-4,5-dihydro-1,3-benzothiazol-2-yl]ethanethioate?
The InChIKey is PUVVYVVQNUBDRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O3S2/c1-2-24-14(21)7-13-20-11-5-4-10(16(23)17(11)25-13)15(22)9-3-6-12(18)19-8-9/h3,6,8,22H,2,4-5,7H2,1H3.
What are the key properties of S-ethyl 2-[6-[(6-fluoro-3-pyridinyl)-hydroxymethylidene]-7-oxo-4,5-dihydro-1,3-benzothiazol-2-yl]ethanethioate?
S-ethyl 2-[6-[(6-fluoro-3-pyridinyl)-hydroxymethylidene]-7-oxo-4,5-dihydro-1,3-benzothiazol-2-yl]ethanethioate has a molecular weight of 378.45 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl 2-[6-[(6-fluoro-3-pyridinyl)-hydroxymethylidene]-7-oxo-4,5-dihydro-1,3-benzothiazol-2-yl]ethanethioate is sourced from PubChem (CID 76750161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).