6-chloro-1,1-dioxo-N-(spiro[2.3]hexan-5-ylmethyl)-1,2-benzothiazol-3-imine

C14H15ClN2O2S — CID 167759954

IUPAC6-chloro-1,1-dioxo-N-(spiro[2.3]hexan-5-ylmethyl)-1,2-benzothiazol-3-imine
SMILESO=S1(=O)N/C(=N\CC2CC3(CC3)C2)c2ccc(Cl)cc21
InChIInChI=1S/C14H15ClN2O2S/c15-10-1-2-11-12(5-10)20(18,19)17-13(11)16-8-9-6-14(7-9)3-4-14/h1-2,5,9H,3-4,6-8H2,(H,16,17)
InChIKeyIHMJVZUEVRBRRK-UHFFFAOYSA-N
MW310.81 g/mol
LogP2.57
Rot. Bonds2

About 6-chloro-1,1-dioxo-N-(spiro[2.3]hexan-5-ylmethyl)-1,2-benzothiazol-3-imine

6-chloro-1,1-dioxo-N-(spiro[2.3]hexan-5-ylmethyl)-1,2-benzothiazol-3-imine (PubChem CID 167759954) has the molecular formula C14H15ClN2O2S and a molecular weight of 310.81 g/mol. Its IUPAC name is 6-chloro-1,1-dioxo-N-(spiro[2.3]hexan-5-ylmethyl)-1,2-benzothiazol-3-imine.

Molecular Properties

Compound Name6-chloro-1,1-dioxo-N-(spiro[2.3]hexan-5-ylmethyl)-1,2-benzothiazol-3-imine
PubChem CID167759954
Molecular FormulaC14H15ClN2O2S
Molecular Weight310.81 g/mol
Exact Mass310.05
IUPAC Name6-chloro-1,1-dioxo-N-(spiro[2.3]hexan-5-ylmethyl)-1,2-benzothiazol-3-imine
SMILESO=S1(=O)N/C(=N\CC2CC3(CC3)C2)c2ccc(Cl)cc21
InChIInChI=1S/C14H15ClN2O2S/c15-10-1-2-11-12(5-10)20(18,19)17-13(11)16-8-9-6-14(7-9)3-4-14/h1-2,5,9H,3-4,6-8H2,(H,16,17)
InChIKeyIHMJVZUEVRBRRK-UHFFFAOYSA-N
XLogP2.57
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.81
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1,1-dioxo-N-(spiro[2.3]hexan-5-ylmethyl)-1,2-benzothiazol-3-imine?
The IUPAC name of 6-chloro-1,1-dioxo-N-(spiro[2.3]hexan-5-ylmethyl)-1,2-benzothiazol-3-imine (CID 167759954) is 6-chloro-1,1-dioxo-N-(spiro[2.3]hexan-5-ylmethyl)-1,2-benzothiazol-3-imine.
What is the SMILES notation for 6-chloro-1,1-dioxo-N-(spiro[2.3]hexan-5-ylmethyl)-1,2-benzothiazol-3-imine?
The canonical SMILES for 6-chloro-1,1-dioxo-N-(spiro[2.3]hexan-5-ylmethyl)-1,2-benzothiazol-3-imine is O=S1(=O)N/C(=N\CC2CC3(CC3)C2)c2ccc(Cl)cc21.
What is the InChIKey of 6-chloro-1,1-dioxo-N-(spiro[2.3]hexan-5-ylmethyl)-1,2-benzothiazol-3-imine?
The InChIKey is IHMJVZUEVRBRRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O2S/c15-10-1-2-11-12(5-10)20(18,19)17-13(11)16-8-9-6-14(7-9)3-4-14/h1-2,5,9H,3-4,6-8H2,(H,16,17).
What are the key properties of 6-chloro-1,1-dioxo-N-(spiro[2.3]hexan-5-ylmethyl)-1,2-benzothiazol-3-imine?
6-chloro-1,1-dioxo-N-(spiro[2.3]hexan-5-ylmethyl)-1,2-benzothiazol-3-imine has a molecular weight of 310.81 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1,1-dioxo-N-(spiro[2.3]hexan-5-ylmethyl)-1,2-benzothiazol-3-imine is sourced from PubChem (CID 167759954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).