2-[(1S)-1-(2-ethylphenyl)ethyl]imino-5-methyl-5-propan-2-yl-1,3-thiazolidin-4-one

C17H24N2OS — CID 136626656

IUPAC2-[(1S)-1-(2-ethylphenyl)ethyl]imino-5-methyl-5-propan-2-yl-1,3-thiazolidin-4-one
SMILESCCc1ccccc1[C@H](C)/N=C1\NC(=O)C(C)(C(C)C)S1
InChIInChI=1S/C17H24N2OS/c1-6-13-9-7-8-10-14(13)12(4)18-16-19-15(20)17(5,21-16)11(2)3/h7-12H,6H2,1-5H3,(H,18,19,20)/t12-,17?/m0/s1
InChIKeyBYYWQFVRLJVSSV-WHUIICBVSA-N
MW304.46 g/mol
LogP3.94
Rot. Bonds4

About 2-[(1S)-1-(2-ethylphenyl)ethyl]imino-5-methyl-5-propan-2-yl-1,3-thiazolidin-4-one

2-[(1S)-1-(2-ethylphenyl)ethyl]imino-5-methyl-5-propan-2-yl-1,3-thiazolidin-4-one (PubChem CID 136626656) has the molecular formula C17H24N2OS and a molecular weight of 304.46 g/mol. Its IUPAC name is 2-[(1S)-1-(2-ethylphenyl)ethyl]imino-5-methyl-5-propan-2-yl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-[(1S)-1-(2-ethylphenyl)ethyl]imino-5-methyl-5-propan-2-yl-1,3-thiazolidin-4-one
PubChem CID136626656
Molecular FormulaC17H24N2OS
Molecular Weight304.46 g/mol
Exact Mass304.16
IUPAC Name2-[(1S)-1-(2-ethylphenyl)ethyl]imino-5-methyl-5-propan-2-yl-1,3-thiazolidin-4-one
SMILESCCc1ccccc1[C@H](C)/N=C1\NC(=O)C(C)(C(C)C)S1
InChIInChI=1S/C17H24N2OS/c1-6-13-9-7-8-10-14(13)12(4)18-16-19-15(20)17(5,21-16)11(2)3/h7-12H,6H2,1-5H3,(H,18,19,20)/t12-,17?/m0/s1
InChIKeyBYYWQFVRLJVSSV-WHUIICBVSA-N
XLogP3.94
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.46
LogP ≤ 53.94
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
2-(benzylamino)-5-isopropyl-5-methylthiazol-4(5H)-one
CID 135513269
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

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-(2-ethylphenyl)ethyl]imino-5-methyl-5-propan-2-yl-1,3-thiazolidin-4-one?
The IUPAC name of 2-[(1S)-1-(2-ethylphenyl)ethyl]imino-5-methyl-5-propan-2-yl-1,3-thiazolidin-4-one (CID 136626656) is 2-[(1S)-1-(2-ethylphenyl)ethyl]imino-5-methyl-5-propan-2-yl-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-[(1S)-1-(2-ethylphenyl)ethyl]imino-5-methyl-5-propan-2-yl-1,3-thiazolidin-4-one?
The canonical SMILES for 2-[(1S)-1-(2-ethylphenyl)ethyl]imino-5-methyl-5-propan-2-yl-1,3-thiazolidin-4-one is CCc1ccccc1[C@H](C)/N=C1\NC(=O)C(C)(C(C)C)S1.
What is the InChIKey of 2-[(1S)-1-(2-ethylphenyl)ethyl]imino-5-methyl-5-propan-2-yl-1,3-thiazolidin-4-one?
The InChIKey is BYYWQFVRLJVSSV-WHUIICBVSA-N. The full InChI is InChI=1S/C17H24N2OS/c1-6-13-9-7-8-10-14(13)12(4)18-16-19-15(20)17(5,21-16)11(2)3/h7-12H,6H2,1-5H3,(H,18,19,20)/t12-,17?/m0/s1.
What are the key properties of 2-[(1S)-1-(2-ethylphenyl)ethyl]imino-5-methyl-5-propan-2-yl-1,3-thiazolidin-4-one?
2-[(1S)-1-(2-ethylphenyl)ethyl]imino-5-methyl-5-propan-2-yl-1,3-thiazolidin-4-one has a molecular weight of 304.46 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-(2-ethylphenyl)ethyl]imino-5-methyl-5-propan-2-yl-1,3-thiazolidin-4-one is sourced from PubChem (CID 136626656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).