6-(5-chloro-1H-indazol-7-yl)-2-methylidene-2-oxo-2λ6-thiaspiro[3.3]heptan-6-ol

C14H15ClN2O2S — CID 161155626

IUPAC6-(5-chloro-1H-indazol-7-yl)-2-methylidene-2-oxo-2λ6-thiaspiro[3.3]heptan-6-ol
SMILESC=S1(=O)CC2(CC(O)(c3cc(Cl)cc4cn[nH]c34)C2)C1
InChIInChI=1S/C14H15ClN2O2S/c1-20(19)7-13(8-20)5-14(18,6-13)11-3-10(15)2-9-4-16-17-12(9)11/h2-4,18H,1,5-8H2,(H,16,17)
InChIKeyMTNHQXIQNBVIJN-UHFFFAOYSA-N
MW310.81 g/mol
LogP1.91
Rot. Bonds1

About 6-(5-chloro-1H-indazol-7-yl)-2-methylidene-2-oxo-2λ6-thiaspiro[3.3]heptan-6-ol

6-(5-chloro-1H-indazol-7-yl)-2-methylidene-2-oxo-2λ6-thiaspiro[3.3]heptan-6-ol (PubChem CID 161155626) has the molecular formula C14H15ClN2O2S and a molecular weight of 310.81 g/mol. Its IUPAC name is 6-(5-chloro-1H-indazol-7-yl)-2-methylidene-2-oxo-2λ6-thiaspiro[3.3]heptan-6-ol.

Molecular Properties

Compound Name6-(5-chloro-1H-indazol-7-yl)-2-methylidene-2-oxo-2λ6-thiaspiro[3.3]heptan-6-ol
PubChem CID161155626
Molecular FormulaC14H15ClN2O2S
Molecular Weight310.81 g/mol
Exact Mass310.05
IUPAC Name6-(5-chloro-1H-indazol-7-yl)-2-methylidene-2-oxo-2λ6-thiaspiro[3.3]heptan-6-ol
SMILESC=S1(=O)CC2(CC(O)(c3cc(Cl)cc4cn[nH]c34)C2)C1
InChIInChI=1S/C14H15ClN2O2S/c1-20(19)7-13(8-20)5-14(18,6-13)11-3-10(15)2-9-4-16-17-12(9)11/h2-4,18H,1,5-8H2,(H,16,17)
InChIKeyMTNHQXIQNBVIJN-UHFFFAOYSA-N
XLogP1.91
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.81
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(5-chloro-1H-indazol-7-yl)-2-methylidene-2-oxo-2λ6-thiaspiro[3.3]heptan-6-ol?
The IUPAC name of 6-(5-chloro-1H-indazol-7-yl)-2-methylidene-2-oxo-2λ6-thiaspiro[3.3]heptan-6-ol (CID 161155626) is 6-(5-chloro-1H-indazol-7-yl)-2-methylidene-2-oxo-2λ6-thiaspiro[3.3]heptan-6-ol.
What is the SMILES notation for 6-(5-chloro-1H-indazol-7-yl)-2-methylidene-2-oxo-2λ6-thiaspiro[3.3]heptan-6-ol?
The canonical SMILES for 6-(5-chloro-1H-indazol-7-yl)-2-methylidene-2-oxo-2λ6-thiaspiro[3.3]heptan-6-ol is C=S1(=O)CC2(CC(O)(c3cc(Cl)cc4cn[nH]c34)C2)C1.
What is the InChIKey of 6-(5-chloro-1H-indazol-7-yl)-2-methylidene-2-oxo-2λ6-thiaspiro[3.3]heptan-6-ol?
The InChIKey is MTNHQXIQNBVIJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O2S/c1-20(19)7-13(8-20)5-14(18,6-13)11-3-10(15)2-9-4-16-17-12(9)11/h2-4,18H,1,5-8H2,(H,16,17).
What are the key properties of 6-(5-chloro-1H-indazol-7-yl)-2-methylidene-2-oxo-2λ6-thiaspiro[3.3]heptan-6-ol?
6-(5-chloro-1H-indazol-7-yl)-2-methylidene-2-oxo-2λ6-thiaspiro[3.3]heptan-6-ol has a molecular weight of 310.81 g/mol, XLogP of 1.91, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-chloro-1H-indazol-7-yl)-2-methylidene-2-oxo-2λ6-thiaspiro[3.3]heptan-6-ol is sourced from PubChem (CID 161155626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).