4-fluoro-N-spiro[5,6,7,8-tetrahydro-4aH-3,1-benzothiazine-4,1'-cyclohexane]-2-ylidenebenzamide

C20H23FN2OS — CID 28521024

IUPAC4-fluoro-N-spiro[5,6,7,8-tetrahydro-4aH-3,1-benzothiazine-4,1'-cyclohexane]-2-ylidenebenzamide
SMILESO=C(/N=C1\N=C2CCCCC2C2(CCCCC2)S1)c1ccc(F)cc1
InChIInChI=1S/C20H23FN2OS/c21-15-10-8-14(9-11-15)18(24)23-19-22-17-7-3-2-6-16(17)20(25-19)12-4-1-5-13-20/h8-11,16H,1-7,12-13H2/b23-19+
InChIKeyKXYDHBVQWIRRPG-FCDQGJHFSA-N
MW358.48 g/mol
LogP5.40
Rot. Bonds1

About 4-fluoro-N-spiro[5,6,7,8-tetrahydro-4aH-3,1-benzothiazine-4,1'-cyclohexane]-2-ylidenebenzamide

4-fluoro-N-spiro[5,6,7,8-tetrahydro-4aH-3,1-benzothiazine-4,1'-cyclohexane]-2-ylidenebenzamide (PubChem CID 28521024) has the molecular formula C20H23FN2OS and a molecular weight of 358.48 g/mol. Its IUPAC name is 4-fluoro-N-spiro[5,6,7,8-tetrahydro-4aH-3,1-benzothiazine-4,1'-cyclohexane]-2-ylidenebenzamide.

Molecular Properties

Compound Name4-fluoro-N-spiro[5,6,7,8-tetrahydro-4aH-3,1-benzothiazine-4,1'-cyclohexane]-2-ylidenebenzamide
PubChem CID28521024
Molecular FormulaC20H23FN2OS
Molecular Weight358.48 g/mol
Exact Mass358.15
IUPAC Name4-fluoro-N-spiro[5,6,7,8-tetrahydro-4aH-3,1-benzothiazine-4,1'-cyclohexane]-2-ylidenebenzamide
SMILESO=C(/N=C1\N=C2CCCCC2C2(CCCCC2)S1)c1ccc(F)cc1
InChIInChI=1S/C20H23FN2OS/c21-15-10-8-14(9-11-15)18(24)23-19-22-17-7-3-2-6-16(17)20(25-19)12-4-1-5-13-20/h8-11,16H,1-7,12-13H2/b23-19+
InChIKeyKXYDHBVQWIRRPG-FCDQGJHFSA-N
XLogP5.40
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.48
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4-fluoro-N-spiro[5,6,7,8-tetrahydro-4aH-3,1-benzothiazine-4,1'-cyclohexane]-2-ylidenebenzamide?
The IUPAC name of 4-fluoro-N-spiro[5,6,7,8-tetrahydro-4aH-3,1-benzothiazine-4,1'-cyclohexane]-2-ylidenebenzamide (CID 28521024) is 4-fluoro-N-spiro[5,6,7,8-tetrahydro-4aH-3,1-benzothiazine-4,1'-cyclohexane]-2-ylidenebenzamide.
What is the SMILES notation for 4-fluoro-N-spiro[5,6,7,8-tetrahydro-4aH-3,1-benzothiazine-4,1'-cyclohexane]-2-ylidenebenzamide?
The canonical SMILES for 4-fluoro-N-spiro[5,6,7,8-tetrahydro-4aH-3,1-benzothiazine-4,1'-cyclohexane]-2-ylidenebenzamide is O=C(/N=C1\N=C2CCCCC2C2(CCCCC2)S1)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-spiro[5,6,7,8-tetrahydro-4aH-3,1-benzothiazine-4,1'-cyclohexane]-2-ylidenebenzamide?
The InChIKey is KXYDHBVQWIRRPG-FCDQGJHFSA-N. The full InChI is InChI=1S/C20H23FN2OS/c21-15-10-8-14(9-11-15)18(24)23-19-22-17-7-3-2-6-16(17)20(25-19)12-4-1-5-13-20/h8-11,16H,1-7,12-13H2/b23-19+.
What are the key properties of 4-fluoro-N-spiro[5,6,7,8-tetrahydro-4aH-3,1-benzothiazine-4,1'-cyclohexane]-2-ylidenebenzamide?
4-fluoro-N-spiro[5,6,7,8-tetrahydro-4aH-3,1-benzothiazine-4,1'-cyclohexane]-2-ylidenebenzamide has a molecular weight of 358.48 g/mol, XLogP of 5.40, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-spiro[5,6,7,8-tetrahydro-4aH-3,1-benzothiazine-4,1'-cyclohexane]-2-ylidenebenzamide is sourced from PubChem (CID 28521024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).