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

C22H24ClN3O3S — CID 41242519

IUPAC2-[(5S)-2-(3-chloro-4-methylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]-N-(4-propoxyphenyl)acetamide
SMILESCCCOc1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccc(C)c(Cl)c3)N(C)C2=O)cc1
InChIInChI=1S/C22H24ClN3O3S/c1-4-11-29-17-9-7-15(8-10-17)24-20(27)13-19-21(28)26(3)22(30-19)25-16-6-5-14(2)18(23)12-16/h5-10,12,19H,4,11,13H2,1-3H3,(H,24,27)/b25-22-/t19-/m0/s1
InChIKeyYUFNSEOZIIYAFI-NWIBBQCFSA-N
MW445.97 g/mol
LogP5.03
Rot. Bonds7

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

2-[(5S)-2-(3-chloro-4-methylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]-N-(4-propoxyphenyl)acetamide (PubChem CID 41242519) has the molecular formula C22H24ClN3O3S and a molecular weight of 445.97 g/mol. Its IUPAC name is 2-[(5S)-2-(3-chloro-4-methylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]-N-(4-propoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(5S)-2-(3-chloro-4-methylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]-N-(4-propoxyphenyl)acetamide
PubChem CID41242519
Molecular FormulaC22H24ClN3O3S
Molecular Weight445.97 g/mol
Exact Mass445.12
IUPAC Name2-[(5S)-2-(3-chloro-4-methylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]-N-(4-propoxyphenyl)acetamide
SMILESCCCOc1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccc(C)c(Cl)c3)N(C)C2=O)cc1
InChIInChI=1S/C22H24ClN3O3S/c1-4-11-29-17-9-7-15(8-10-17)24-20(27)13-19-21(28)26(3)22(30-19)25-16-6-5-14(2)18(23)12-16/h5-10,12,19H,4,11,13H2,1-3H3,(H,24,27)/b25-22-/t19-/m0/s1
InChIKeyYUFNSEOZIIYAFI-NWIBBQCFSA-N
XLogP5.03
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.97
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[(5R)-3-methyl-4-oxo-5-[2-oxo-2-(4-propoxyanilino)ethyl]-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 29080577
N-(3,5-dichlorophenyl)-2-[(5S)-2-(4-ethoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 41244395
N-(4-ethoxyphenyl)-2-[2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 171982350
4-[[2-[2-(4-chloro-3-methylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
CID 3249943
N-(4-methoxyphenyl)-2-[(5R)-2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 7299819
N-(4-chlorophenyl)-2-[(5S)-2-(4-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 7324470
2-[(5S)-2-(3-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide
CID 7323967
2-[(5S)-2-(3-chloro-4-methylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 28914602
2-[(5R)-2-[4-chloro-3-(trifluoromethyl)phenyl]imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide
CID 28748392
methyl 4-[[2-[(5S)-2-(3,5-dichloro-4-hydroxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
CID 41242546
2-[(5S)-2-(4-iodophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide
CID 40830248
4-[[2-[2-(3-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
CID 3534872

Frequently Asked Questions

What is the IUPAC name of 2-[(5S)-2-(3-chloro-4-methylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]-N-(4-propoxyphenyl)acetamide?
The IUPAC name of 2-[(5S)-2-(3-chloro-4-methylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]-N-(4-propoxyphenyl)acetamide (CID 41242519) is 2-[(5S)-2-(3-chloro-4-methylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]-N-(4-propoxyphenyl)acetamide.
What is the SMILES notation for 2-[(5S)-2-(3-chloro-4-methylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]-N-(4-propoxyphenyl)acetamide?
The canonical SMILES for 2-[(5S)-2-(3-chloro-4-methylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]-N-(4-propoxyphenyl)acetamide is CCCOc1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccc(C)c(Cl)c3)N(C)C2=O)cc1.
What is the InChIKey of 2-[(5S)-2-(3-chloro-4-methylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]-N-(4-propoxyphenyl)acetamide?
The InChIKey is YUFNSEOZIIYAFI-NWIBBQCFSA-N. The full InChI is InChI=1S/C22H24ClN3O3S/c1-4-11-29-17-9-7-15(8-10-17)24-20(27)13-19-21(28)26(3)22(30-19)25-16-6-5-14(2)18(23)12-16/h5-10,12,19H,4,11,13H2,1-3H3,(H,24,27)/b25-22-/t19-/m0/s1.
What are the key properties of 2-[(5S)-2-(3-chloro-4-methylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]-N-(4-propoxyphenyl)acetamide?
2-[(5S)-2-(3-chloro-4-methylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]-N-(4-propoxyphenyl)acetamide has a molecular weight of 445.97 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S)-2-(3-chloro-4-methylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]-N-(4-propoxyphenyl)acetamide is sourced from PubChem (CID 41242519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).