cyclobutyl-[(4R)-2-(4-ethoxyphenyl)imino-4-methyl-1,3-thiazolidin-3-yl]methanone

C17H22N2O2S — CID 8839998

IUPACcyclobutyl-[(4R)-2-(4-ethoxyphenyl)imino-4-methyl-1,3-thiazolidin-3-yl]methanone
SMILESCCOc1ccc(/N=C2\SC[C@@H](C)N2C(=O)C2CCC2)cc1
InChIInChI=1S/C17H22N2O2S/c1-3-21-15-9-7-14(8-10-15)18-17-19(12(2)11-22-17)16(20)13-5-4-6-13/h7-10,12-13H,3-6,11H2,1-2H3/b18-17-/t12-/m1/s1
InChIKeyVXYVDDLVLXUOGF-NUMWXTGKSA-N
MW318.44 g/mol
LogP3.84
Rot. Bonds4

About cyclobutyl-[(4R)-2-(4-ethoxyphenyl)imino-4-methyl-1,3-thiazolidin-3-yl]methanone

cyclobutyl-[(4R)-2-(4-ethoxyphenyl)imino-4-methyl-1,3-thiazolidin-3-yl]methanone (PubChem CID 8839998) has the molecular formula C17H22N2O2S and a molecular weight of 318.44 g/mol. Its IUPAC name is cyclobutyl-[(4R)-2-(4-ethoxyphenyl)imino-4-methyl-1,3-thiazolidin-3-yl]methanone.

Molecular Properties

Compound Namecyclobutyl-[(4R)-2-(4-ethoxyphenyl)imino-4-methyl-1,3-thiazolidin-3-yl]methanone
PubChem CID8839998
Molecular FormulaC17H22N2O2S
Molecular Weight318.44 g/mol
Exact Mass318.14
IUPAC Namecyclobutyl-[(4R)-2-(4-ethoxyphenyl)imino-4-methyl-1,3-thiazolidin-3-yl]methanone
SMILESCCOc1ccc(/N=C2\SC[C@@H](C)N2C(=O)C2CCC2)cc1
InChIInChI=1S/C17H22N2O2S/c1-3-21-15-9-7-14(8-10-15)18-17-19(12(2)11-22-17)16(20)13-5-4-6-13/h7-10,12-13H,3-6,11H2,1-2H3/b18-17-/t12-/m1/s1
InChIKeyVXYVDDLVLXUOGF-NUMWXTGKSA-N
XLogP3.84
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 cyclobutyl-[(4R)-2-(4-ethoxyphenyl)imino-4-methyl-1,3-thiazolidin-3-yl]methanone?
The IUPAC name of cyclobutyl-[(4R)-2-(4-ethoxyphenyl)imino-4-methyl-1,3-thiazolidin-3-yl]methanone (CID 8839998) is cyclobutyl-[(4R)-2-(4-ethoxyphenyl)imino-4-methyl-1,3-thiazolidin-3-yl]methanone.
What is the SMILES notation for cyclobutyl-[(4R)-2-(4-ethoxyphenyl)imino-4-methyl-1,3-thiazolidin-3-yl]methanone?
The canonical SMILES for cyclobutyl-[(4R)-2-(4-ethoxyphenyl)imino-4-methyl-1,3-thiazolidin-3-yl]methanone is CCOc1ccc(/N=C2\SC[C@@H](C)N2C(=O)C2CCC2)cc1.
What is the InChIKey of cyclobutyl-[(4R)-2-(4-ethoxyphenyl)imino-4-methyl-1,3-thiazolidin-3-yl]methanone?
The InChIKey is VXYVDDLVLXUOGF-NUMWXTGKSA-N. The full InChI is InChI=1S/C17H22N2O2S/c1-3-21-15-9-7-14(8-10-15)18-17-19(12(2)11-22-17)16(20)13-5-4-6-13/h7-10,12-13H,3-6,11H2,1-2H3/b18-17-/t12-/m1/s1.
What are the key properties of cyclobutyl-[(4R)-2-(4-ethoxyphenyl)imino-4-methyl-1,3-thiazolidin-3-yl]methanone?
cyclobutyl-[(4R)-2-(4-ethoxyphenyl)imino-4-methyl-1,3-thiazolidin-3-yl]methanone has a molecular weight of 318.44 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl-[(4R)-2-(4-ethoxyphenyl)imino-4-methyl-1,3-thiazolidin-3-yl]methanone is sourced from PubChem (CID 8839998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).