4-[(4S)-4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidine-3-carbonyl]benzonitrile

C20H19N3OS — CID 8780937

IUPAC4-[(4S)-4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidine-3-carbonyl]benzonitrile
SMILESCC[C@H]1CS/C(=N\c2cccc(C)c2)N1C(=O)c1ccc(C#N)cc1
InChIInChI=1S/C20H19N3OS/c1-3-18-13-25-20(22-17-6-4-5-14(2)11-17)23(18)19(24)16-9-7-15(12-21)8-10-16/h4-11,18H,3,13H2,1-2H3/b22-20-/t18-/m0/s1
InChIKeyCTOCGWPOAFQIHF-BKBKCADHSA-N
MW349.46 g/mol
LogP4.52
Rot. Bonds3

About 4-[(4S)-4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidine-3-carbonyl]benzonitrile

4-[(4S)-4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidine-3-carbonyl]benzonitrile (PubChem CID 8780937) has the molecular formula C20H19N3OS and a molecular weight of 349.46 g/mol. Its IUPAC name is 4-[(4S)-4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidine-3-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-[(4S)-4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidine-3-carbonyl]benzonitrile
PubChem CID8780937
Molecular FormulaC20H19N3OS
Molecular Weight349.46 g/mol
Exact Mass349.12
IUPAC Name4-[(4S)-4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidine-3-carbonyl]benzonitrile
SMILESCC[C@H]1CS/C(=N\c2cccc(C)c2)N1C(=O)c1ccc(C#N)cc1
InChIInChI=1S/C20H19N3OS/c1-3-18-13-25-20(22-17-6-4-5-14(2)11-17)23(18)19(24)16-9-7-15(12-21)8-10-16/h4-11,18H,3,13H2,1-2H3/b22-20-/t18-/m0/s1
InChIKeyCTOCGWPOAFQIHF-BKBKCADHSA-N
XLogP4.52
TPSA56.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(4S)-4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-phenylmethanone
CID 7915910
2-[2-[(4S)-4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-oxoethoxy]benzonitrile
CID 8780943
1-[4-[2-[(4S)-4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-oxoethoxy]phenyl]propan-1-one
CID 7916000
1-[(4S)-4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-(2-methoxyphenoxy)ethanone
CID 8780941
1-[4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 18278346
[(4R)-4-ethyl-2-phenylimino-1,3-thiazolidin-3-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 8781080
[2-(3,4-dichlorophenyl)imino-4-ethyl-1,3-thiazolidin-3-yl]-pyridin-2-ylmethanone
CID 55335389
[(5S)-5-methyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-(4-nitrophenyl)methanone
CID 8839906
3-[(4S)-4-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidine-3-carbonyl]-10,10-dioxothioxanthen-9-one
CID 2122426
4-[4-(3-methylphenyl)piperazine-1-carbonyl]benzonitrile
CID 17478919
4-[(5S)-2-(4-chlorophenyl)imino-5-methyl-1,3-thiazolidine-3-carbonyl]benzonitrile
CID 7916517
[5-methyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-[4-(2,2,2-trifluoroethoxymethyl)phenyl]methanone
CID 18291037

Frequently Asked Questions

What is the IUPAC name of 4-[(4S)-4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidine-3-carbonyl]benzonitrile?
The IUPAC name of 4-[(4S)-4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidine-3-carbonyl]benzonitrile (CID 8780937) is 4-[(4S)-4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidine-3-carbonyl]benzonitrile.
What is the SMILES notation for 4-[(4S)-4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidine-3-carbonyl]benzonitrile?
The canonical SMILES for 4-[(4S)-4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidine-3-carbonyl]benzonitrile is CC[C@H]1CS/C(=N\c2cccc(C)c2)N1C(=O)c1ccc(C#N)cc1.
What is the InChIKey of 4-[(4S)-4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidine-3-carbonyl]benzonitrile?
The InChIKey is CTOCGWPOAFQIHF-BKBKCADHSA-N. The full InChI is InChI=1S/C20H19N3OS/c1-3-18-13-25-20(22-17-6-4-5-14(2)11-17)23(18)19(24)16-9-7-15(12-21)8-10-16/h4-11,18H,3,13H2,1-2H3/b22-20-/t18-/m0/s1.
What are the key properties of 4-[(4S)-4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidine-3-carbonyl]benzonitrile?
4-[(4S)-4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidine-3-carbonyl]benzonitrile has a molecular weight of 349.46 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4S)-4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidine-3-carbonyl]benzonitrile is sourced from PubChem (CID 8780937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).