N-(3-chloro-4-methylphenyl)-2-[(5S)-4-oxo-2-[(1R)-1-phenylethyl]imino-1,3-thiazolidin-5-yl]acetamide

C20H20ClN3O2S — CID 135775034

IUPACN-(3-chloro-4-methylphenyl)-2-[(5S)-4-oxo-2-[(1R)-1-phenylethyl]imino-1,3-thiazolidin-5-yl]acetamide
SMILESCc1ccc(NC(=O)C[C@@H]2S/C(=N/[C@H](C)c3ccccc3)NC2=O)cc1Cl
InChIInChI=1S/C20H20ClN3O2S/c1-12-8-9-15(10-16(12)21)23-18(25)11-17-19(26)24-20(27-17)22-13(2)14-6-4-3-5-7-14/h3-10,13,17H,11H2,1-2H3,(H,23,25)(H,22,24,26)/t13-,17+/m1/s1
InChIKeyVMCVBHXRPCEHBC-DYVFJYSZSA-N
MW401.92 g/mol
LogP4.33
Rot. Bonds5

About N-(3-chloro-4-methylphenyl)-2-[(5S)-4-oxo-2-[(1R)-1-phenylethyl]imino-1,3-thiazolidin-5-yl]acetamide

N-(3-chloro-4-methylphenyl)-2-[(5S)-4-oxo-2-[(1R)-1-phenylethyl]imino-1,3-thiazolidin-5-yl]acetamide (PubChem CID 135775034) has the molecular formula C20H20ClN3O2S and a molecular weight of 401.92 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2-[(5S)-4-oxo-2-[(1R)-1-phenylethyl]imino-1,3-thiazolidin-5-yl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-2-[(5S)-4-oxo-2-[(1R)-1-phenylethyl]imino-1,3-thiazolidin-5-yl]acetamide
PubChem CID135775034
Molecular FormulaC20H20ClN3O2S
Molecular Weight401.92 g/mol
Exact Mass401.10
IUPAC NameN-(3-chloro-4-methylphenyl)-2-[(5S)-4-oxo-2-[(1R)-1-phenylethyl]imino-1,3-thiazolidin-5-yl]acetamide
SMILESCc1ccc(NC(=O)C[C@@H]2S/C(=N/[C@H](C)c3ccccc3)NC2=O)cc1Cl
InChIInChI=1S/C20H20ClN3O2S/c1-12-8-9-15(10-16(12)21)23-18(25)11-17-19(26)24-20(27-17)22-13(2)14-6-4-3-5-7-14/h3-10,13,17H,11H2,1-2H3,(H,23,25)(H,22,24,26)/t13-,17+/m1/s1
InChIKeyVMCVBHXRPCEHBC-DYVFJYSZSA-N
XLogP4.33
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.92
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methylphenyl)-2-[(5R)-4-oxo-2-[(1R)-1-phenylethyl]imino-1,3-thiazolidin-5-yl]acetamide
CID 135691400
N-(4-fluorophenyl)-2-[(5S)-4-oxo-2-[(1S)-1-phenylethyl]imino-1,3-thiazolidin-5-yl]acetamide
CID 135691402
N-(2,5-dimethylphenyl)-2-[(5R)-4-oxo-2-[(1R)-1-phenylethyl]imino-1,3-thiazolidin-5-yl]acetamide
CID 135691430
N-(2,5-dimethylphenyl)-2-[(5S)-4-oxo-2-[(1R)-1-phenylethyl]imino-1,3-thiazolidin-5-yl]acetamide
CID 135691431
N-(3-chloro-4-methylphenyl)-2-[(5S)-2-[(2S)-1-methoxypropan-2-yl]imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135881502
N-(3-chloro-4-methylphenyl)-2-[(5R)-2-(2-methylpropylimino)-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135724972
N-(3-chloro-4-methylphenyl)-2-[(5S)-2-(3-methylbutan-2-ylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 137216979
2-[(5S)-2-(3-chloro-4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 135834011
N-(3-chloro-4-methylphenyl)-2-[(5S)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135834009
N-(3-chloro-4-methylphenyl)-2-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135473517
N-(3-chloro-4-methylphenyl)-2-[2-(cinnamylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135526738
N-(3-chloro-4-methylphenyl)-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 4116869

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-2-[(5S)-4-oxo-2-[(1R)-1-phenylethyl]imino-1,3-thiazolidin-5-yl]acetamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-2-[(5S)-4-oxo-2-[(1R)-1-phenylethyl]imino-1,3-thiazolidin-5-yl]acetamide (CID 135775034) is N-(3-chloro-4-methylphenyl)-2-[(5S)-4-oxo-2-[(1R)-1-phenylethyl]imino-1,3-thiazolidin-5-yl]acetamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-2-[(5S)-4-oxo-2-[(1R)-1-phenylethyl]imino-1,3-thiazolidin-5-yl]acetamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-2-[(5S)-4-oxo-2-[(1R)-1-phenylethyl]imino-1,3-thiazolidin-5-yl]acetamide is Cc1ccc(NC(=O)C[C@@H]2S/C(=N/[C@H](C)c3ccccc3)NC2=O)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-2-[(5S)-4-oxo-2-[(1R)-1-phenylethyl]imino-1,3-thiazolidin-5-yl]acetamide?
The InChIKey is VMCVBHXRPCEHBC-DYVFJYSZSA-N. The full InChI is InChI=1S/C20H20ClN3O2S/c1-12-8-9-15(10-16(12)21)23-18(25)11-17-19(26)24-20(27-17)22-13(2)14-6-4-3-5-7-14/h3-10,13,17H,11H2,1-2H3,(H,23,25)(H,22,24,26)/t13-,17+/m1/s1.
What are the key properties of N-(3-chloro-4-methylphenyl)-2-[(5S)-4-oxo-2-[(1R)-1-phenylethyl]imino-1,3-thiazolidin-5-yl]acetamide?
N-(3-chloro-4-methylphenyl)-2-[(5S)-4-oxo-2-[(1R)-1-phenylethyl]imino-1,3-thiazolidin-5-yl]acetamide has a molecular weight of 401.92 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-2-[(5S)-4-oxo-2-[(1R)-1-phenylethyl]imino-1,3-thiazolidin-5-yl]acetamide is sourced from PubChem (CID 135775034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).