2-(4-methylphenyl)imino-8-(propan-2-yloxymethyl)-7-oxa-1-thia-3-azaspiro[4.4]nonane-4,6-dione

C17H20N2O4S — CID 137211348

IUPAC2-(4-methylphenyl)imino-8-(propan-2-yloxymethyl)-7-oxa-1-thia-3-azaspiro[4.4]nonane-4,6-dione
SMILESCc1ccc(/N=C2\NC(=O)C3(CC(COC(C)C)OC3=O)S2)cc1
InChIInChI=1S/C17H20N2O4S/c1-10(2)22-9-13-8-17(15(21)23-13)14(20)19-16(24-17)18-12-6-4-11(3)5-7-12/h4-7,10,13H,8-9H2,1-3H3,(H,18,19,20)
InChIKeyVUNVXEPBRQKOLR-UHFFFAOYSA-N
MW348.42 g/mol
LogP2.32
Rot. Bonds4

About 2-(4-methylphenyl)imino-8-(propan-2-yloxymethyl)-7-oxa-1-thia-3-azaspiro[4.4]nonane-4,6-dione

2-(4-methylphenyl)imino-8-(propan-2-yloxymethyl)-7-oxa-1-thia-3-azaspiro[4.4]nonane-4,6-dione (PubChem CID 137211348) has the molecular formula C17H20N2O4S and a molecular weight of 348.42 g/mol. Its IUPAC name is 2-(4-methylphenyl)imino-8-(propan-2-yloxymethyl)-7-oxa-1-thia-3-azaspiro[4.4]nonane-4,6-dione.

Molecular Properties

Compound Name2-(4-methylphenyl)imino-8-(propan-2-yloxymethyl)-7-oxa-1-thia-3-azaspiro[4.4]nonane-4,6-dione
PubChem CID137211348
Molecular FormulaC17H20N2O4S
Molecular Weight348.42 g/mol
Exact Mass348.11
IUPAC Name2-(4-methylphenyl)imino-8-(propan-2-yloxymethyl)-7-oxa-1-thia-3-azaspiro[4.4]nonane-4,6-dione
SMILESCc1ccc(/N=C2\NC(=O)C3(CC(COC(C)C)OC3=O)S2)cc1
InChIInChI=1S/C17H20N2O4S/c1-10(2)22-9-13-8-17(15(21)23-13)14(20)19-16(24-17)18-12-6-4-11(3)5-7-12/h4-7,10,13H,8-9H2,1-3H3,(H,18,19,20)
InChIKeyVUNVXEPBRQKOLR-UHFFFAOYSA-N
XLogP2.32
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-(4-methylphenyl)imino-8-(propan-2-yloxymethyl)-7-oxa-1-thia-3-azaspiro[4.4]nonane-4,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5R,8S)-8-(2-methylpropoxymethyl)-2-phenylimino-7-oxa-1-thia-3-azaspiro[4.4]nonane-4,6-dione
CID 135881537
2-[(5S)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135813235
[(2S)-4,4-dimethyl-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 132850180
2-(4-methylphenyl)imino-5-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidin-4-one
CID 135707347
(5S)-5-benzyl-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135760231
(5E)-2-(4-methylphenyl)imino-5-[(2,4,6-trimethylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137080635
N-(3-chloro-4-methylphenyl)-2-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135473517
N-(3-chloro-4-methylphenyl)-2-[(5S)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135834009
(5R)-5-[(2,3-dichlorophenyl)methyl]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 136720879
N,5-bis(4-methylphenyl)-3,4-dihydro-1,3,4-thiadiazin-2-imine
CID 135995573
N-(2,6-dimethylphenyl)-2-[(5S)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135833997
N-(3,4-dichlorophenyl)-2-[(5R)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135725343

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)imino-8-(propan-2-yloxymethyl)-7-oxa-1-thia-3-azaspiro[4.4]nonane-4,6-dione?
The IUPAC name of 2-(4-methylphenyl)imino-8-(propan-2-yloxymethyl)-7-oxa-1-thia-3-azaspiro[4.4]nonane-4,6-dione (CID 137211348) is 2-(4-methylphenyl)imino-8-(propan-2-yloxymethyl)-7-oxa-1-thia-3-azaspiro[4.4]nonane-4,6-dione.
What is the SMILES notation for 2-(4-methylphenyl)imino-8-(propan-2-yloxymethyl)-7-oxa-1-thia-3-azaspiro[4.4]nonane-4,6-dione?
The canonical SMILES for 2-(4-methylphenyl)imino-8-(propan-2-yloxymethyl)-7-oxa-1-thia-3-azaspiro[4.4]nonane-4,6-dione is Cc1ccc(/N=C2\NC(=O)C3(CC(COC(C)C)OC3=O)S2)cc1.
What is the InChIKey of 2-(4-methylphenyl)imino-8-(propan-2-yloxymethyl)-7-oxa-1-thia-3-azaspiro[4.4]nonane-4,6-dione?
The InChIKey is VUNVXEPBRQKOLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4S/c1-10(2)22-9-13-8-17(15(21)23-13)14(20)19-16(24-17)18-12-6-4-11(3)5-7-12/h4-7,10,13H,8-9H2,1-3H3,(H,18,19,20).
What are the key properties of 2-(4-methylphenyl)imino-8-(propan-2-yloxymethyl)-7-oxa-1-thia-3-azaspiro[4.4]nonane-4,6-dione?
2-(4-methylphenyl)imino-8-(propan-2-yloxymethyl)-7-oxa-1-thia-3-azaspiro[4.4]nonane-4,6-dione has a molecular weight of 348.42 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)imino-8-(propan-2-yloxymethyl)-7-oxa-1-thia-3-azaspiro[4.4]nonane-4,6-dione is sourced from PubChem (CID 137211348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).