2-[(E)-2-(3-amino-2-chlorophenyl)sulfanyl-2-(methylamino)ethenyl]imino-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)acetaldehyde

C19H25ClN4O2S — CID 156711692

IUPAC2-[(E)-2-(3-amino-2-chlorophenyl)sulfanyl-2-(methylamino)ethenyl]imino-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)acetaldehyde
SMILESCN/C(=C\N=C(/C=O)N1CCC2(CCOC2)CC1)Sc1cccc(N)c1Cl
InChIInChI=1S/C19H25ClN4O2S/c1-22-17(27-15-4-2-3-14(21)18(15)20)11-23-16(12-25)24-8-5-19(6-9-24)7-10-26-13-19/h2-4,11-12,22H,5-10,13,21H2,1H3/b17-11+,23-16+
InChIKeyBLSNWQWHTJGKKT-BLXMPMGZSA-N
MW408.96 g/mol
LogP3.13
Rot. Bonds5

About 2-[(E)-2-(3-amino-2-chlorophenyl)sulfanyl-2-(methylamino)ethenyl]imino-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)acetaldehyde

2-[(E)-2-(3-amino-2-chlorophenyl)sulfanyl-2-(methylamino)ethenyl]imino-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)acetaldehyde (PubChem CID 156711692) has the molecular formula C19H25ClN4O2S and a molecular weight of 408.96 g/mol. Its IUPAC name is 2-[(E)-2-(3-amino-2-chlorophenyl)sulfanyl-2-(methylamino)ethenyl]imino-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)acetaldehyde.

Molecular Properties

Compound Name2-[(E)-2-(3-amino-2-chlorophenyl)sulfanyl-2-(methylamino)ethenyl]imino-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)acetaldehyde
PubChem CID156711692
Molecular FormulaC19H25ClN4O2S
Molecular Weight408.96 g/mol
Exact Mass408.14
IUPAC Name2-[(E)-2-(3-amino-2-chlorophenyl)sulfanyl-2-(methylamino)ethenyl]imino-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)acetaldehyde
SMILESCN/C(=C\N=C(/C=O)N1CCC2(CCOC2)CC1)Sc1cccc(N)c1Cl
InChIInChI=1S/C19H25ClN4O2S/c1-22-17(27-15-4-2-3-14(21)18(15)20)11-23-16(12-25)24-8-5-19(6-9-24)7-10-26-13-19/h2-4,11-12,22H,5-10,13,21H2,1H3/b17-11+,23-16+
InChIKeyBLSNWQWHTJGKKT-BLXMPMGZSA-N
XLogP3.13
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.96
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(3-amino-2-chlorophenyl)sulfanyl-2-(methylamino)ethenyl]imino-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)acetaldehyde?
The IUPAC name of 2-[(E)-2-(3-amino-2-chlorophenyl)sulfanyl-2-(methylamino)ethenyl]imino-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)acetaldehyde (CID 156711692) is 2-[(E)-2-(3-amino-2-chlorophenyl)sulfanyl-2-(methylamino)ethenyl]imino-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)acetaldehyde.
What is the SMILES notation for 2-[(E)-2-(3-amino-2-chlorophenyl)sulfanyl-2-(methylamino)ethenyl]imino-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)acetaldehyde?
The canonical SMILES for 2-[(E)-2-(3-amino-2-chlorophenyl)sulfanyl-2-(methylamino)ethenyl]imino-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)acetaldehyde is CN/C(=C\N=C(/C=O)N1CCC2(CCOC2)CC1)Sc1cccc(N)c1Cl.
What is the InChIKey of 2-[(E)-2-(3-amino-2-chlorophenyl)sulfanyl-2-(methylamino)ethenyl]imino-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)acetaldehyde?
The InChIKey is BLSNWQWHTJGKKT-BLXMPMGZSA-N. The full InChI is InChI=1S/C19H25ClN4O2S/c1-22-17(27-15-4-2-3-14(21)18(15)20)11-23-16(12-25)24-8-5-19(6-9-24)7-10-26-13-19/h2-4,11-12,22H,5-10,13,21H2,1H3/b17-11+,23-16+.
What are the key properties of 2-[(E)-2-(3-amino-2-chlorophenyl)sulfanyl-2-(methylamino)ethenyl]imino-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)acetaldehyde?
2-[(E)-2-(3-amino-2-chlorophenyl)sulfanyl-2-(methylamino)ethenyl]imino-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)acetaldehyde has a molecular weight of 408.96 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(3-amino-2-chlorophenyl)sulfanyl-2-(methylamino)ethenyl]imino-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)acetaldehyde is sourced from PubChem (CID 156711692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).