4-acetamido-N-[(2S,5R)-2-(4-chlorophenyl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]-2-ethoxybenzamide

C21H22ClN3O4S — CID 1276847

IUPAC4-acetamido-N-[(2S,5R)-2-(4-chlorophenyl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]-2-ethoxybenzamide
SMILESCCOc1cc(NC(C)=O)ccc1C(=O)NN1C(=O)[C@@H](C)S[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C21H22ClN3O4S/c1-4-29-18-11-16(23-13(3)26)9-10-17(18)19(27)24-25-20(28)12(2)30-21(25)14-5-7-15(22)8-6-14/h5-12,21H,4H2,1-3H3,(H,23,26)(H,24,27)/t12-,21+/m1/s1
InChIKeyBMXDCRGNZBKKFT-GTJPDFRWSA-N
MW447.94 g/mol
LogP4.00
Rot. Bonds6

About 4-acetamido-N-[(2S,5R)-2-(4-chlorophenyl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]-2-ethoxybenzamide

4-acetamido-N-[(2S,5R)-2-(4-chlorophenyl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]-2-ethoxybenzamide (PubChem CID 1276847) has the molecular formula C21H22ClN3O4S and a molecular weight of 447.94 g/mol. Its IUPAC name is 4-acetamido-N-[(2S,5R)-2-(4-chlorophenyl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]-2-ethoxybenzamide.

Molecular Properties

Compound Name4-acetamido-N-[(2S,5R)-2-(4-chlorophenyl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]-2-ethoxybenzamide
PubChem CID1276847
Molecular FormulaC21H22ClN3O4S
Molecular Weight447.94 g/mol
Exact Mass447.10
IUPAC Name4-acetamido-N-[(2S,5R)-2-(4-chlorophenyl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]-2-ethoxybenzamide
SMILESCCOc1cc(NC(C)=O)ccc1C(=O)NN1C(=O)[C@@H](C)S[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C21H22ClN3O4S/c1-4-29-18-11-16(23-13(3)26)9-10-17(18)19(27)24-25-20(28)12(2)30-21(25)14-5-7-15(22)8-6-14/h5-12,21H,4H2,1-3H3,(H,23,26)(H,24,27)/t12-,21+/m1/s1
InChIKeyBMXDCRGNZBKKFT-GTJPDFRWSA-N
XLogP4.00
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.94
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-acetamido-N-[(2R,3R)-3-chloro-2-(4-methylphenyl)-4-oxoazetidin-1-yl]-2-ethoxybenzamide
CID 9430179
4-acetamido-N-[2-(2-chlorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-2-ethoxybenzamide
CID 3340394
4-acetamido-N-[(2R,3S)-2-(2-chlorophenyl)-4-oxo-3-phenoxyazetidin-1-yl]-2-ethoxybenzamide
CID 1276915
N-(3,4-diethoxyphenyl)acetamide
CID 13120229
4-chloro-2-ethoxy-N-(3-methoxyphenyl)benzamide
CID 17362963
4-chloro-2-ethoxy-N-(4-methyl-3-oxopyrazin-2-yl)benzamide
CID 75449837
N-(3-amino-4-ethoxyphenyl)acetamide
CID 28207
ethyl 4-acetamido-2-(4-chlorophenyl)benzoate
CID 139893211
1-(4-chlorophenyl)-N-(3,4-diethoxyphenyl)-6-methyl-4-oxopyridazine-3-carboxamide
CID 27674757
4-chloro-2-ethoxybenzamide
CID 126998915
3-[(4-chloro-2-ethoxybenzoyl)amino]propanoic acid
CID 120515164
1-(4-chlorophenyl)-N-(4-ethoxy-3-methoxyphenyl)-6-methyl-4-oxopyridazine-3-carboxamide
CID 8530886

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-N-[(2S,5R)-2-(4-chlorophenyl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]-2-ethoxybenzamide?
The IUPAC name of 4-acetamido-N-[(2S,5R)-2-(4-chlorophenyl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]-2-ethoxybenzamide (CID 1276847) is 4-acetamido-N-[(2S,5R)-2-(4-chlorophenyl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]-2-ethoxybenzamide.
What is the SMILES notation for 4-acetamido-N-[(2S,5R)-2-(4-chlorophenyl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]-2-ethoxybenzamide?
The canonical SMILES for 4-acetamido-N-[(2S,5R)-2-(4-chlorophenyl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]-2-ethoxybenzamide is CCOc1cc(NC(C)=O)ccc1C(=O)NN1C(=O)[C@@H](C)S[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of 4-acetamido-N-[(2S,5R)-2-(4-chlorophenyl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]-2-ethoxybenzamide?
The InChIKey is BMXDCRGNZBKKFT-GTJPDFRWSA-N. The full InChI is InChI=1S/C21H22ClN3O4S/c1-4-29-18-11-16(23-13(3)26)9-10-17(18)19(27)24-25-20(28)12(2)30-21(25)14-5-7-15(22)8-6-14/h5-12,21H,4H2,1-3H3,(H,23,26)(H,24,27)/t12-,21+/m1/s1.
What are the key properties of 4-acetamido-N-[(2S,5R)-2-(4-chlorophenyl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]-2-ethoxybenzamide?
4-acetamido-N-[(2S,5R)-2-(4-chlorophenyl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]-2-ethoxybenzamide has a molecular weight of 447.94 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-N-[(2S,5R)-2-(4-chlorophenyl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]-2-ethoxybenzamide is sourced from PubChem (CID 1276847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).