2-[2-(3-chloro-4-fluorophenyl)imino-4-oxo-3-propyl-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide

C21H20ClFN4O5S — CID 5006304

IUPAC2-[2-(3-chloro-4-fluorophenyl)imino-4-oxo-3-propyl-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide
SMILESCCCN1C(=O)C(CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])S/C1=N/c1ccc(F)c(Cl)c1
InChIInChI=1S/C21H20ClFN4O5S/c1-3-8-26-20(29)18(33-21(26)24-12-4-6-15(23)14(22)9-12)11-19(28)25-16-7-5-13(32-2)10-17(16)27(30)31/h4-7,9-10,18H,3,8,11H2,1-2H3,(H,25,28)/b24-21+
InChIKeyRZVDFSUDMDZFHH-DARPEHSRSA-N
MW494.93 g/mol
LogP4.77
Rot. Bonds8

About 2-[2-(3-chloro-4-fluorophenyl)imino-4-oxo-3-propyl-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide

2-[2-(3-chloro-4-fluorophenyl)imino-4-oxo-3-propyl-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide (PubChem CID 5006304) has the molecular formula C21H20ClFN4O5S and a molecular weight of 494.93 g/mol. Its IUPAC name is 2-[2-(3-chloro-4-fluorophenyl)imino-4-oxo-3-propyl-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[2-(3-chloro-4-fluorophenyl)imino-4-oxo-3-propyl-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide
PubChem CID5006304
Molecular FormulaC21H20ClFN4O5S
Molecular Weight494.93 g/mol
Exact Mass494.08
IUPAC Name2-[2-(3-chloro-4-fluorophenyl)imino-4-oxo-3-propyl-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide
SMILESCCCN1C(=O)C(CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])S/C1=N/c1ccc(F)c(Cl)c1
InChIInChI=1S/C21H20ClFN4O5S/c1-3-8-26-20(29)18(33-21(26)24-12-4-6-15(23)14(22)9-12)11-19(28)25-16-7-5-13(32-2)10-17(16)27(30)31/h4-7,9-10,18H,3,8,11H2,1-2H3,(H,25,28)/b24-21+
InChIKeyRZVDFSUDMDZFHH-DARPEHSRSA-N
XLogP4.77
TPSA114.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.93
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(5S)-3-(2-methoxyethyl)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 41070774
2-[(5R)-3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 7090735
N-(4-methoxy-2-nitrophenyl)-2-[(5R)-2-(4-methoxyphenyl)imino-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-1,3-thiazolidin-5-yl]acetamide
CID 26860462
2-[2-(1,3-benzodioxol-5-ylimino)-3-(2-morpholin-4-ylethyl)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 3426662
2-[(5R)-2-[4-(difluoromethoxy)phenyl]imino-4-oxo-3-pentan-3-yl-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 98387100
2-[2-(4-chlorophenyl)imino-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-5-yl]-N-(2,5-dimethoxyphenyl)acetamide
CID 5051918
2-[(5S)-2-(4-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 136828528
2-[(5R)-2-(4-methoxyphenyl)imino-4-oxo-3-propyl-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide
CID 8715945
N-(4-methoxy-2-nitrophenyl)-2-[(5S)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135725332
2-[(5R)-2-(3-chloro-4-fluorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]-N-(2,5-dimethylphenyl)acetamide
CID 40830614
N-(2,3-dichlorophenyl)-2-[3-(2-methoxyethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 46802747
N-(2-chlorophenyl)-2-[(5S)-2-(4-fluorophenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 41244460

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chloro-4-fluorophenyl)imino-4-oxo-3-propyl-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide?
The IUPAC name of 2-[2-(3-chloro-4-fluorophenyl)imino-4-oxo-3-propyl-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide (CID 5006304) is 2-[2-(3-chloro-4-fluorophenyl)imino-4-oxo-3-propyl-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide.
What is the SMILES notation for 2-[2-(3-chloro-4-fluorophenyl)imino-4-oxo-3-propyl-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide?
The canonical SMILES for 2-[2-(3-chloro-4-fluorophenyl)imino-4-oxo-3-propyl-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide is CCCN1C(=O)C(CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])S/C1=N/c1ccc(F)c(Cl)c1.
What is the InChIKey of 2-[2-(3-chloro-4-fluorophenyl)imino-4-oxo-3-propyl-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide?
The InChIKey is RZVDFSUDMDZFHH-DARPEHSRSA-N. The full InChI is InChI=1S/C21H20ClFN4O5S/c1-3-8-26-20(29)18(33-21(26)24-12-4-6-15(23)14(22)9-12)11-19(28)25-16-7-5-13(32-2)10-17(16)27(30)31/h4-7,9-10,18H,3,8,11H2,1-2H3,(H,25,28)/b24-21+.
What are the key properties of 2-[2-(3-chloro-4-fluorophenyl)imino-4-oxo-3-propyl-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide?
2-[2-(3-chloro-4-fluorophenyl)imino-4-oxo-3-propyl-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide has a molecular weight of 494.93 g/mol, XLogP of 4.77, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chloro-4-fluorophenyl)imino-4-oxo-3-propyl-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide is sourced from PubChem (CID 5006304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).