2-benzylimino-5-methyl-5-propan-2-yl-1,3-thiazolidin-4-one

C14H18N2OS — CID 135513269

IUPAC2-benzylimino-5-methyl-5-propan-2-yl-1,3-thiazolidin-4-one
SMILESCC(C)C1(C)S/C(=N/Cc2ccccc2)NC1=O
InChIInChI=1S/C14H18N2OS/c1-10(2)14(3)12(17)16-13(18-14)15-9-11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3,(H,15,16,17)
InChIKeyIUURRDZAZOQTCE-UHFFFAOYSA-N
MW262.38 g/mol
LogP2.82
Rot. Bonds3

About 2-benzylimino-5-methyl-5-propan-2-yl-1,3-thiazolidin-4-one

2-benzylimino-5-methyl-5-propan-2-yl-1,3-thiazolidin-4-one (PubChem CID 135513269) has the molecular formula C14H18N2OS and a molecular weight of 262.38 g/mol. Its IUPAC name is 2-benzylimino-5-methyl-5-propan-2-yl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-benzylimino-5-methyl-5-propan-2-yl-1,3-thiazolidin-4-one
PubChem CID135513269
Molecular FormulaC14H18N2OS
Molecular Weight262.38 g/mol
Exact Mass262.11
IUPAC Name2-benzylimino-5-methyl-5-propan-2-yl-1,3-thiazolidin-4-one
SMILESCC(C)C1(C)S/C(=N/Cc2ccccc2)NC1=O
InChIInChI=1S/C14H18N2OS/c1-10(2)14(3)12(17)16-13(18-14)15-9-11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3,(H,15,16,17)
InChIKeyIUURRDZAZOQTCE-UHFFFAOYSA-N
XLogP2.82
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5S)-2-{[(1S)-1-(2-fluorophenyl)ethyl]amino}-5-methyl-5-(trifluoromethyl)-1,3-thiazol-4(5H)-one
CID 135513268
(5S)-2-(((1S)-1-(4-Fluorophenyl)ethyl)amino)-5-(2-hydroxy-2-propanyl)-5-methyl-1,3-thiazol-4(5H)-one
CID 135566449
5-isopropyl-5-methyl-2-((S)-1-phenylethylamino)thiazol-4(5H)-one
CID 135513260
5-isopropyl-5-methyl-2-((R)-1-phenylethylamino)thiazol-4(5H)-one
CID 135513261
5-isopropyl-5-methyl-2-((S)-1-(3-(trifluoromethyl)phenyl)ethylamino)thiazol-4(5H)-one
CID 135513262
5-isopropyl-5-methyl-2-((S)-1-(2-(trifluoromethyl)phenyl)ethylamino)thiazol-4(5H)-one
CID 135513263
2-((S)-1-(2-bromophenyl)ethylamino)-5-isopropyl-5-methylthiazol-4(5H)-one
CID 135513264
(S)-2-((S)-1-(2-fluorophenyl)ethylamino)-5-isopropyl-5-methylthiazol-4(5H)-one
CID 135513265
(R)-2-((S)-1-(2-fluorophenyl)ethylamino)-5-methyl-5-(trifluoromethyl)thiazol-4(5H)-one
CID 135513267
5-isopropyl-5-methyl-2-((S)-1-(4-(trifluoromethyl)phenyl)ethylamino)thiazol-4(5H)-one
CID 135513270
2-((S)-1-(2-chlorophenyl)ethylamino)-5-isopropyl-5-methylthiazol-4(5H)-one
CID 135513271
(R)-2-((S)-1-(2-fluorophenyl)ethylamino)-5-isopropyl-5-methylthiazol-4(5H)-one
CID 135513272

Frequently Asked Questions

What is the IUPAC name of 2-benzylimino-5-methyl-5-propan-2-yl-1,3-thiazolidin-4-one?
The IUPAC name of 2-benzylimino-5-methyl-5-propan-2-yl-1,3-thiazolidin-4-one (CID 135513269) is 2-benzylimino-5-methyl-5-propan-2-yl-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-benzylimino-5-methyl-5-propan-2-yl-1,3-thiazolidin-4-one?
The canonical SMILES for 2-benzylimino-5-methyl-5-propan-2-yl-1,3-thiazolidin-4-one is CC(C)C1(C)S/C(=N/Cc2ccccc2)NC1=O.
What is the InChIKey of 2-benzylimino-5-methyl-5-propan-2-yl-1,3-thiazolidin-4-one?
The InChIKey is IUURRDZAZOQTCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2OS/c1-10(2)14(3)12(17)16-13(18-14)15-9-11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3,(H,15,16,17).
What are the key properties of 2-benzylimino-5-methyl-5-propan-2-yl-1,3-thiazolidin-4-one?
2-benzylimino-5-methyl-5-propan-2-yl-1,3-thiazolidin-4-one has a molecular weight of 262.38 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylimino-5-methyl-5-propan-2-yl-1,3-thiazolidin-4-one is sourced from PubChem (CID 135513269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).