4-[(5S)-2-(4-chlorophenyl)imino-5-methyl-1,3-thiazolidine-3-carbonyl]benzonitrile

C18H14ClN3OS — CID 7916517

IUPAC4-[(5S)-2-(4-chlorophenyl)imino-5-methyl-1,3-thiazolidine-3-carbonyl]benzonitrile
SMILESC[C@H]1CN(C(=O)c2ccc(C#N)cc2)/C(=N/c2ccc(Cl)cc2)S1
InChIInChI=1S/C18H14ClN3OS/c1-12-11-22(17(23)14-4-2-13(10-20)3-5-14)18(24-12)21-16-8-6-15(19)7-9-16/h2-9,12H,11H2,1H3/b21-18-/t12-/m0/s1
InChIKeyLQBHXOAIOOCJCS-LCDJAWGCSA-N
MW355.85 g/mol
LogP4.48
Rot. Bonds2

About 4-[(5S)-2-(4-chlorophenyl)imino-5-methyl-1,3-thiazolidine-3-carbonyl]benzonitrile

4-[(5S)-2-(4-chlorophenyl)imino-5-methyl-1,3-thiazolidine-3-carbonyl]benzonitrile (PubChem CID 7916517) has the molecular formula C18H14ClN3OS and a molecular weight of 355.85 g/mol. Its IUPAC name is 4-[(5S)-2-(4-chlorophenyl)imino-5-methyl-1,3-thiazolidine-3-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-[(5S)-2-(4-chlorophenyl)imino-5-methyl-1,3-thiazolidine-3-carbonyl]benzonitrile
PubChem CID7916517
Molecular FormulaC18H14ClN3OS
Molecular Weight355.85 g/mol
Exact Mass355.05
IUPAC Name4-[(5S)-2-(4-chlorophenyl)imino-5-methyl-1,3-thiazolidine-3-carbonyl]benzonitrile
SMILESC[C@H]1CN(C(=O)c2ccc(C#N)cc2)/C(=N/c2ccc(Cl)cc2)S1
InChIInChI=1S/C18H14ClN3OS/c1-12-11-22(17(23)14-4-2-13(10-20)3-5-14)18(24-12)21-16-8-6-15(19)7-9-16/h2-9,12H,11H2,1H3/b21-18-/t12-/m0/s1
InChIKeyLQBHXOAIOOCJCS-LCDJAWGCSA-N
XLogP4.48
TPSA56.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.85
LogP ≤ 54.48
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

(E)-1-[(5R)-2-(4-chlorophenyl)imino-5-methyl-1,3-thiazolidin-3-yl]-3-(4-fluorophenyl)prop-2-en-1-one
CID 7916558
2-(2-chloro-6-fluorophenyl)-1-[(5S)-2-(4-chlorophenyl)imino-5-methyl-1,3-thiazolidin-3-yl]ethanone
CID 7916524
[(5S)-5-methyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-(4-nitrophenyl)methanone
CID 8839906
3-[[(5R)-3-benzoyl-5-methyl-1,3-thiazolidin-2-ylidene]amino]-N,N-dimethylbenzenesulfonamide
CID 7742194
(5R)-2-(4-chlorophenyl)imino-5-methyl-N-(2-phenylethyl)-1,3-thiazolidine-3-carbothioamide
CID 7873135
(3-methoxyphenyl)-[(5S)-5-methyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]methanone
CID 8839914
4-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]benzonitrile
CID 15284673
4-[4-(4-chlorophenyl)-4-oxobutanoyl]benzonitrile
CID 135368287
4-[(4S)-4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidine-3-carbonyl]benzonitrile
CID 8780937
4-[2-(2,6-dimethylphenyl)imino-1,3-thiazinane-3-carbonyl]benzonitrile
CID 8800345
N-(4-chlorophenyl)-4-cyano-N-[(4R)-4-methyl-4,5-dihydro-1,3-thiazol-2-yl]benzamide
CID 8750367
4-[3-(methylamino)piperidine-1-carbonyl]benzonitrile
CID 62534463

Frequently Asked Questions

What is the IUPAC name of 4-[(5S)-2-(4-chlorophenyl)imino-5-methyl-1,3-thiazolidine-3-carbonyl]benzonitrile?
The IUPAC name of 4-[(5S)-2-(4-chlorophenyl)imino-5-methyl-1,3-thiazolidine-3-carbonyl]benzonitrile (CID 7916517) is 4-[(5S)-2-(4-chlorophenyl)imino-5-methyl-1,3-thiazolidine-3-carbonyl]benzonitrile.
What is the SMILES notation for 4-[(5S)-2-(4-chlorophenyl)imino-5-methyl-1,3-thiazolidine-3-carbonyl]benzonitrile?
The canonical SMILES for 4-[(5S)-2-(4-chlorophenyl)imino-5-methyl-1,3-thiazolidine-3-carbonyl]benzonitrile is C[C@H]1CN(C(=O)c2ccc(C#N)cc2)/C(=N/c2ccc(Cl)cc2)S1.
What is the InChIKey of 4-[(5S)-2-(4-chlorophenyl)imino-5-methyl-1,3-thiazolidine-3-carbonyl]benzonitrile?
The InChIKey is LQBHXOAIOOCJCS-LCDJAWGCSA-N. The full InChI is InChI=1S/C18H14ClN3OS/c1-12-11-22(17(23)14-4-2-13(10-20)3-5-14)18(24-12)21-16-8-6-15(19)7-9-16/h2-9,12H,11H2,1H3/b21-18-/t12-/m0/s1.
What are the key properties of 4-[(5S)-2-(4-chlorophenyl)imino-5-methyl-1,3-thiazolidine-3-carbonyl]benzonitrile?
4-[(5S)-2-(4-chlorophenyl)imino-5-methyl-1,3-thiazolidine-3-carbonyl]benzonitrile has a molecular weight of 355.85 g/mol, XLogP of 4.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5S)-2-(4-chlorophenyl)imino-5-methyl-1,3-thiazolidine-3-carbonyl]benzonitrile is sourced from PubChem (CID 7916517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).