6-fluoro-5-(1-oxo-3-sulfanylidene-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazin-2-yl)-3-prop-2-enyl-1,3-benzothiazol-2-one

C16H15FN4O2S2 — CID 14049876

IUPAC6-fluoro-5-(1-oxo-3-sulfanylidene-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazin-2-yl)-3-prop-2-enyl-1,3-benzothiazol-2-one
SMILESC=CCn1c(=O)sc2cc(F)c(-n3c(=O)n4n(c3=S)CCCC4)cc21
InChIInChI=1S/C16H15FN4O2S2/c1-2-5-18-12-9-11(10(17)8-13(12)25-16(18)23)21-14(22)19-6-3-4-7-20(19)15(21)24/h2,8-9H,1,3-7H2
InChIKeyYNVROIHAMHLRER-UHFFFAOYSA-N
MW378.45 g/mol
LogP2.67
Rot. Bonds3

About 6-fluoro-5-(1-oxo-3-sulfanylidene-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazin-2-yl)-3-prop-2-enyl-1,3-benzothiazol-2-one

6-fluoro-5-(1-oxo-3-sulfanylidene-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazin-2-yl)-3-prop-2-enyl-1,3-benzothiazol-2-one (PubChem CID 14049876) has the molecular formula C16H15FN4O2S2 and a molecular weight of 378.45 g/mol. Its IUPAC name is 6-fluoro-5-(1-oxo-3-sulfanylidene-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazin-2-yl)-3-prop-2-enyl-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name6-fluoro-5-(1-oxo-3-sulfanylidene-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazin-2-yl)-3-prop-2-enyl-1,3-benzothiazol-2-one
PubChem CID14049876
Molecular FormulaC16H15FN4O2S2
Molecular Weight378.45 g/mol
Exact Mass378.06
IUPAC Name6-fluoro-5-(1-oxo-3-sulfanylidene-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazin-2-yl)-3-prop-2-enyl-1,3-benzothiazol-2-one
SMILESC=CCn1c(=O)sc2cc(F)c(-n3c(=O)n4n(c3=S)CCCC4)cc21
InChIInChI=1S/C16H15FN4O2S2/c1-2-5-18-12-9-11(10(17)8-13(12)25-16(18)23)21-14(22)19-6-3-4-7-20(19)15(21)24/h2,8-9H,1,3-7H2
InChIKeyYNVROIHAMHLRER-UHFFFAOYSA-N
XLogP2.67
TPSA53.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 6-fluoro-5-(1-oxo-3-sulfanylidene-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazin-2-yl)-3-prop-2-enyl-1,3-benzothiazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-5-(1-oxo-3-sulfanylidene-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazin-2-yl)-3-prop-2-enyl-1,3-benzothiazol-2-one?
The IUPAC name of 6-fluoro-5-(1-oxo-3-sulfanylidene-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazin-2-yl)-3-prop-2-enyl-1,3-benzothiazol-2-one (CID 14049876) is 6-fluoro-5-(1-oxo-3-sulfanylidene-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazin-2-yl)-3-prop-2-enyl-1,3-benzothiazol-2-one.
What is the SMILES notation for 6-fluoro-5-(1-oxo-3-sulfanylidene-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazin-2-yl)-3-prop-2-enyl-1,3-benzothiazol-2-one?
The canonical SMILES for 6-fluoro-5-(1-oxo-3-sulfanylidene-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazin-2-yl)-3-prop-2-enyl-1,3-benzothiazol-2-one is C=CCn1c(=O)sc2cc(F)c(-n3c(=O)n4n(c3=S)CCCC4)cc21.
What is the InChIKey of 6-fluoro-5-(1-oxo-3-sulfanylidene-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazin-2-yl)-3-prop-2-enyl-1,3-benzothiazol-2-one?
The InChIKey is YNVROIHAMHLRER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN4O2S2/c1-2-5-18-12-9-11(10(17)8-13(12)25-16(18)23)21-14(22)19-6-3-4-7-20(19)15(21)24/h2,8-9H,1,3-7H2.
What are the key properties of 6-fluoro-5-(1-oxo-3-sulfanylidene-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazin-2-yl)-3-prop-2-enyl-1,3-benzothiazol-2-one?
6-fluoro-5-(1-oxo-3-sulfanylidene-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazin-2-yl)-3-prop-2-enyl-1,3-benzothiazol-2-one has a molecular weight of 378.45 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-5-(1-oxo-3-sulfanylidene-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazin-2-yl)-3-prop-2-enyl-1,3-benzothiazol-2-one is sourced from PubChem (CID 14049876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).