(2Z)-1-cyclohexyl-2-(6-fluoro-2,2-dimethyl-3H-1,3-benzothiazin-4-ylidene)ethanone

C18H22FNOS — CID 59717641

IUPAC(2Z)-1-cyclohexyl-2-(6-fluoro-2,2-dimethyl-3H-1,3-benzothiazin-4-ylidene)ethanone
SMILESCC1(C)N/C(=C\C(=O)C2CCCCC2)c2cc(F)ccc2S1
InChIInChI=1S/C18H22FNOS/c1-18(2)20-15(11-16(21)12-6-4-3-5-7-12)14-10-13(19)8-9-17(14)22-18/h8-12,20H,3-7H2,1-2H3/b15-11-
InChIKeyVTSCTYFIKBANDW-PTNGSMBKSA-N
MW319.44 g/mol
LogP4.75
Rot. Bonds2

About (2Z)-1-cyclohexyl-2-(6-fluoro-2,2-dimethyl-3H-1,3-benzothiazin-4-ylidene)ethanone

(2Z)-1-cyclohexyl-2-(6-fluoro-2,2-dimethyl-3H-1,3-benzothiazin-4-ylidene)ethanone (PubChem CID 59717641) has the molecular formula C18H22FNOS and a molecular weight of 319.44 g/mol. Its IUPAC name is (2Z)-1-cyclohexyl-2-(6-fluoro-2,2-dimethyl-3H-1,3-benzothiazin-4-ylidene)ethanone.

Molecular Properties

Compound Name(2Z)-1-cyclohexyl-2-(6-fluoro-2,2-dimethyl-3H-1,3-benzothiazin-4-ylidene)ethanone
PubChem CID59717641
Molecular FormulaC18H22FNOS
Molecular Weight319.44 g/mol
Exact Mass319.14
IUPAC Name(2Z)-1-cyclohexyl-2-(6-fluoro-2,2-dimethyl-3H-1,3-benzothiazin-4-ylidene)ethanone
SMILESCC1(C)N/C(=C\C(=O)C2CCCCC2)c2cc(F)ccc2S1
InChIInChI=1S/C18H22FNOS/c1-18(2)20-15(11-16(21)12-6-4-3-5-7-12)14-10-13(19)8-9-17(14)22-18/h8-12,20H,3-7H2,1-2H3/b15-11-
InChIKeyVTSCTYFIKBANDW-PTNGSMBKSA-N
XLogP4.75
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.44
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-1-cyclohexyl-2-(6-fluoro-2,2-dimethyl-3H-1,3-benzothiazin-4-ylidene)ethanone?
The IUPAC name of (2Z)-1-cyclohexyl-2-(6-fluoro-2,2-dimethyl-3H-1,3-benzothiazin-4-ylidene)ethanone (CID 59717641) is (2Z)-1-cyclohexyl-2-(6-fluoro-2,2-dimethyl-3H-1,3-benzothiazin-4-ylidene)ethanone.
What is the SMILES notation for (2Z)-1-cyclohexyl-2-(6-fluoro-2,2-dimethyl-3H-1,3-benzothiazin-4-ylidene)ethanone?
The canonical SMILES for (2Z)-1-cyclohexyl-2-(6-fluoro-2,2-dimethyl-3H-1,3-benzothiazin-4-ylidene)ethanone is CC1(C)N/C(=C\C(=O)C2CCCCC2)c2cc(F)ccc2S1.
What is the InChIKey of (2Z)-1-cyclohexyl-2-(6-fluoro-2,2-dimethyl-3H-1,3-benzothiazin-4-ylidene)ethanone?
The InChIKey is VTSCTYFIKBANDW-PTNGSMBKSA-N. The full InChI is InChI=1S/C18H22FNOS/c1-18(2)20-15(11-16(21)12-6-4-3-5-7-12)14-10-13(19)8-9-17(14)22-18/h8-12,20H,3-7H2,1-2H3/b15-11-.
What are the key properties of (2Z)-1-cyclohexyl-2-(6-fluoro-2,2-dimethyl-3H-1,3-benzothiazin-4-ylidene)ethanone?
(2Z)-1-cyclohexyl-2-(6-fluoro-2,2-dimethyl-3H-1,3-benzothiazin-4-ylidene)ethanone has a molecular weight of 319.44 g/mol, XLogP of 4.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-1-cyclohexyl-2-(6-fluoro-2,2-dimethyl-3H-1,3-benzothiazin-4-ylidene)ethanone is sourced from PubChem (CID 59717641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).