2-[(5R)-3-methyl-4-oxo-2-(4-propan-2-ylphenyl)imino-1,3-thiazolidin-5-yl]-N-(2-nitrophenyl)acetamide

C21H22N4O4S — CID 40830222

IUPAC2-[(5R)-3-methyl-4-oxo-2-(4-propan-2-ylphenyl)imino-1,3-thiazolidin-5-yl]-N-(2-nitrophenyl)acetamide
SMILESCC(C)c1ccc(/N=C2/S[C@H](CC(=O)Nc3ccccc3[N+](=O)[O-])C(=O)N2C)cc1
InChIInChI=1S/C21H22N4O4S/c1-13(2)14-8-10-15(11-9-14)22-21-24(3)20(27)18(30-21)12-19(26)23-16-6-4-5-7-17(16)25(28)29/h4-11,13,18H,12H2,1-3H3,(H,23,26)/b22-21+/t18-/m1/s1
InChIKeyHMSIJXNQFCRSCV-KHOFPDMRSA-N
MW426.50 g/mol
LogP4.31
Rot. Bonds6

About 2-[(5R)-3-methyl-4-oxo-2-(4-propan-2-ylphenyl)imino-1,3-thiazolidin-5-yl]-N-(2-nitrophenyl)acetamide

2-[(5R)-3-methyl-4-oxo-2-(4-propan-2-ylphenyl)imino-1,3-thiazolidin-5-yl]-N-(2-nitrophenyl)acetamide (PubChem CID 40830222) has the molecular formula C21H22N4O4S and a molecular weight of 426.50 g/mol. Its IUPAC name is 2-[(5R)-3-methyl-4-oxo-2-(4-propan-2-ylphenyl)imino-1,3-thiazolidin-5-yl]-N-(2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[(5R)-3-methyl-4-oxo-2-(4-propan-2-ylphenyl)imino-1,3-thiazolidin-5-yl]-N-(2-nitrophenyl)acetamide
PubChem CID40830222
Molecular FormulaC21H22N4O4S
Molecular Weight426.50 g/mol
Exact Mass426.14
IUPAC Name2-[(5R)-3-methyl-4-oxo-2-(4-propan-2-ylphenyl)imino-1,3-thiazolidin-5-yl]-N-(2-nitrophenyl)acetamide
SMILESCC(C)c1ccc(/N=C2/S[C@H](CC(=O)Nc3ccccc3[N+](=O)[O-])C(=O)N2C)cc1
InChIInChI=1S/C21H22N4O4S/c1-13(2)14-8-10-15(11-9-14)22-21-24(3)20(27)18(30-21)12-19(26)23-16-6-4-5-7-17(16)25(28)29/h4-11,13,18H,12H2,1-3H3,(H,23,26)/b22-21+/t18-/m1/s1
InChIKeyHMSIJXNQFCRSCV-KHOFPDMRSA-N
XLogP4.31
TPSA104.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methyl-4-oxo-2-(4-propan-2-ylphenyl)imino-1,3-thiazolidin-5-yl]-N-(2-methylphenyl)acetamide
CID 9429999
2-[(5S)-2-(2-ethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]-N-(2-nitrophenyl)acetamide
CID 7413953
2-[(5S)-3-benzyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]-N-(2-nitrophenyl)acetamide
CID 40844848
2-[2-(4-methylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(2-nitrophenyl)acetamide
CID 45143247
2-[(5R)-2-(3,5-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 1221375
methyl 4-[[(5S)-5-[2-(2-chloroanilino)-2-oxoethyl]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 41242632
2-(3-methyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl)-N-phenylacetamide
CID 17385719
2-[3-ethyl-4-oxo-2-(4-propan-2-ylphenyl)imino-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 4059953
2-[2-(4-bromophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 4984913
[2-[[2-[(5R)-2-(4-fluorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]phenyl] acetate
CID 1221428
methyl 4-[[5-[2-(2-methoxyanilino)-2-oxoethyl]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 3886805
N-(2-bromophenyl)-2-[2-(3,5-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 45143363

Frequently Asked Questions

What is the IUPAC name of 2-[(5R)-3-methyl-4-oxo-2-(4-propan-2-ylphenyl)imino-1,3-thiazolidin-5-yl]-N-(2-nitrophenyl)acetamide?
The IUPAC name of 2-[(5R)-3-methyl-4-oxo-2-(4-propan-2-ylphenyl)imino-1,3-thiazolidin-5-yl]-N-(2-nitrophenyl)acetamide (CID 40830222) is 2-[(5R)-3-methyl-4-oxo-2-(4-propan-2-ylphenyl)imino-1,3-thiazolidin-5-yl]-N-(2-nitrophenyl)acetamide.
What is the SMILES notation for 2-[(5R)-3-methyl-4-oxo-2-(4-propan-2-ylphenyl)imino-1,3-thiazolidin-5-yl]-N-(2-nitrophenyl)acetamide?
The canonical SMILES for 2-[(5R)-3-methyl-4-oxo-2-(4-propan-2-ylphenyl)imino-1,3-thiazolidin-5-yl]-N-(2-nitrophenyl)acetamide is CC(C)c1ccc(/N=C2/S[C@H](CC(=O)Nc3ccccc3[N+](=O)[O-])C(=O)N2C)cc1.
What is the InChIKey of 2-[(5R)-3-methyl-4-oxo-2-(4-propan-2-ylphenyl)imino-1,3-thiazolidin-5-yl]-N-(2-nitrophenyl)acetamide?
The InChIKey is HMSIJXNQFCRSCV-KHOFPDMRSA-N. The full InChI is InChI=1S/C21H22N4O4S/c1-13(2)14-8-10-15(11-9-14)22-21-24(3)20(27)18(30-21)12-19(26)23-16-6-4-5-7-17(16)25(28)29/h4-11,13,18H,12H2,1-3H3,(H,23,26)/b22-21+/t18-/m1/s1.
What are the key properties of 2-[(5R)-3-methyl-4-oxo-2-(4-propan-2-ylphenyl)imino-1,3-thiazolidin-5-yl]-N-(2-nitrophenyl)acetamide?
2-[(5R)-3-methyl-4-oxo-2-(4-propan-2-ylphenyl)imino-1,3-thiazolidin-5-yl]-N-(2-nitrophenyl)acetamide has a molecular weight of 426.50 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R)-3-methyl-4-oxo-2-(4-propan-2-ylphenyl)imino-1,3-thiazolidin-5-yl]-N-(2-nitrophenyl)acetamide is sourced from PubChem (CID 40830222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).