[2-(2-chlorophenyl)imino-4-methylidene-3-thia-1-azaspiro[4.5]decan-1-yl]-(2,6-difluorophenyl)methanone

C22H19ClF2N2OS — CID 2796878

IUPAC[2-(2-chlorophenyl)imino-4-methylidene-3-thia-1-azaspiro[4.5]decan-1-yl]-(2,6-difluorophenyl)methanone
SMILESC=C1S/C(=N\c2ccccc2Cl)N(C(=O)c2c(F)cccc2F)C12CCCCC2
InChIInChI=1S/C22H19ClF2N2OS/c1-14-22(12-5-2-6-13-22)27(20(28)19-16(24)9-7-10-17(19)25)21(29-14)26-18-11-4-3-8-15(18)23/h3-4,7-11H,1-2,5-6,12-13H2/b26-21-
InChIKeyGGLMRZGTOULZJG-QLYXXIJNSA-N
MW432.92 g/mol
LogP6.71
Rot. Bonds2

About [2-(2-chlorophenyl)imino-4-methylidene-3-thia-1-azaspiro[4.5]decan-1-yl]-(2,6-difluorophenyl)methanone

[2-(2-chlorophenyl)imino-4-methylidene-3-thia-1-azaspiro[4.5]decan-1-yl]-(2,6-difluorophenyl)methanone (PubChem CID 2796878) has the molecular formula C22H19ClF2N2OS and a molecular weight of 432.92 g/mol. Its IUPAC name is [2-(2-chlorophenyl)imino-4-methylidene-3-thia-1-azaspiro[4.5]decan-1-yl]-(2,6-difluorophenyl)methanone.

Molecular Properties

Compound Name[2-(2-chlorophenyl)imino-4-methylidene-3-thia-1-azaspiro[4.5]decan-1-yl]-(2,6-difluorophenyl)methanone
PubChem CID2796878
Molecular FormulaC22H19ClF2N2OS
Molecular Weight432.92 g/mol
Exact Mass432.09
IUPAC Name[2-(2-chlorophenyl)imino-4-methylidene-3-thia-1-azaspiro[4.5]decan-1-yl]-(2,6-difluorophenyl)methanone
SMILESC=C1S/C(=N\c2ccccc2Cl)N(C(=O)c2c(F)cccc2F)C12CCCCC2
InChIInChI=1S/C22H19ClF2N2OS/c1-14-22(12-5-2-6-13-22)27(20(28)19-16(24)9-7-10-17(19)25)21(29-14)26-18-11-4-3-8-15(18)23/h3-4,7-11H,1-2,5-6,12-13H2/b26-21-
InChIKeyGGLMRZGTOULZJG-QLYXXIJNSA-N
XLogP6.71
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.92
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2,6-difluorophenyl)-[4-methylidene-2-(2,4,6-trimethylphenyl)imino-3-thia-1-azaspiro[4.5]decan-1-yl]methanone
CID 2796881
[(5R)-2-(2-chlorophenyl)imino-5-methyl-1,3-thiazolidin-3-yl]-(2-fluorophenyl)methanone
CID 832823
2-chloro-6-fluoro-N-(1-phenylcyclopentyl)benzamide
CID 110445807
(2-chloro-6-fluorophenyl)-(4,4-difluoropiperidin-1-yl)methanone
CID 139023381
1-(2-chloro-6-fluorobenzoyl)-9-(4-hydroxycyclohexyl)-1,9-diazaspiro[4.5]decan-10-one
CID 162625884
ethyl 2-chloro-6-fluoro-N-(1-methylcyclohexanecarbonyl)benzenecarboximidate
CID 19373100
N-(2-chloro-6-fluorobenzoyl)-N-phenylpiperidine-1-carboxamide
CID 18587474
(2,6-difluorophenyl)-[1-(dimethylamino)cyclohexyl]methanone
CID 79066034
4-(2-chloro-6-fluorobenzoyl)piperazine-2,6-dione
CID 66083390
1-[1-(2-chloro-6-fluorophenyl)cyclopentyl]ethanone
CID 82292861
1-(2-chloro-6-fluorophenyl)cyclopentane-1-carboxylate
CID 7678896
[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(2,6-difluorophenyl)methanone
CID 121021596

Frequently Asked Questions

What is the IUPAC name of [2-(2-chlorophenyl)imino-4-methylidene-3-thia-1-azaspiro[4.5]decan-1-yl]-(2,6-difluorophenyl)methanone?
The IUPAC name of [2-(2-chlorophenyl)imino-4-methylidene-3-thia-1-azaspiro[4.5]decan-1-yl]-(2,6-difluorophenyl)methanone (CID 2796878) is [2-(2-chlorophenyl)imino-4-methylidene-3-thia-1-azaspiro[4.5]decan-1-yl]-(2,6-difluorophenyl)methanone.
What is the SMILES notation for [2-(2-chlorophenyl)imino-4-methylidene-3-thia-1-azaspiro[4.5]decan-1-yl]-(2,6-difluorophenyl)methanone?
The canonical SMILES for [2-(2-chlorophenyl)imino-4-methylidene-3-thia-1-azaspiro[4.5]decan-1-yl]-(2,6-difluorophenyl)methanone is C=C1S/C(=N\c2ccccc2Cl)N(C(=O)c2c(F)cccc2F)C12CCCCC2.
What is the InChIKey of [2-(2-chlorophenyl)imino-4-methylidene-3-thia-1-azaspiro[4.5]decan-1-yl]-(2,6-difluorophenyl)methanone?
The InChIKey is GGLMRZGTOULZJG-QLYXXIJNSA-N. The full InChI is InChI=1S/C22H19ClF2N2OS/c1-14-22(12-5-2-6-13-22)27(20(28)19-16(24)9-7-10-17(19)25)21(29-14)26-18-11-4-3-8-15(18)23/h3-4,7-11H,1-2,5-6,12-13H2/b26-21-.
What are the key properties of [2-(2-chlorophenyl)imino-4-methylidene-3-thia-1-azaspiro[4.5]decan-1-yl]-(2,6-difluorophenyl)methanone?
[2-(2-chlorophenyl)imino-4-methylidene-3-thia-1-azaspiro[4.5]decan-1-yl]-(2,6-difluorophenyl)methanone has a molecular weight of 432.92 g/mol, XLogP of 6.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chlorophenyl)imino-4-methylidene-3-thia-1-azaspiro[4.5]decan-1-yl]-(2,6-difluorophenyl)methanone is sourced from PubChem (CID 2796878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).