N-(3-acetylphenyl)-2-[(5S)-2-(2-methyl-5-nitrophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide

C23H22N4O5S — CID 1217968

IUPACN-(3-acetylphenyl)-2-[(5S)-2-(2-methyl-5-nitrophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide
SMILESC=CCN1C(=O)[C@H](CC(=O)Nc2cccc(C(C)=O)c2)S/C1=N\c1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C23H22N4O5S/c1-4-10-26-22(30)20(13-21(29)24-17-7-5-6-16(11-17)15(3)28)33-23(26)25-19-12-18(27(31)32)9-8-14(19)2/h4-9,11-12,20H,1,10,13H2,2-3H3,(H,24,29)/b25-23-/t20-/m0/s1
InChIKeyNUNOYKBRNARQPJ-ZPKJPUMHSA-N
MW466.52 g/mol
LogP4.25
Rot. Bonds8

About N-(3-acetylphenyl)-2-[(5S)-2-(2-methyl-5-nitrophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide

N-(3-acetylphenyl)-2-[(5S)-2-(2-methyl-5-nitrophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide (PubChem CID 1217968) has the molecular formula C23H22N4O5S and a molecular weight of 466.52 g/mol. Its IUPAC name is N-(3-acetylphenyl)-2-[(5S)-2-(2-methyl-5-nitrophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-2-[(5S)-2-(2-methyl-5-nitrophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide
PubChem CID1217968
Molecular FormulaC23H22N4O5S
Molecular Weight466.52 g/mol
Exact Mass466.13
IUPAC NameN-(3-acetylphenyl)-2-[(5S)-2-(2-methyl-5-nitrophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide
SMILESC=CCN1C(=O)[C@H](CC(=O)Nc2cccc(C(C)=O)c2)S/C1=N\c1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C23H22N4O5S/c1-4-10-26-22(30)20(13-21(29)24-17-7-5-6-16(11-17)15(3)28)33-23(26)25-19-12-18(27(31)32)9-8-14(19)2/h4-9,11-12,20H,1,10,13H2,2-3H3,(H,24,29)/b25-23-/t20-/m0/s1
InChIKeyNUNOYKBRNARQPJ-ZPKJPUMHSA-N
XLogP4.25
TPSA121.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.52
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

N-(3-acetylphenyl)-2-[(5R)-2-(3-chloro-4-methylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide
CID 1218061
N-(3-nitrophenyl)-2-[(5S)-4-oxo-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide
CID 2363185
2-[2-(4-ethoxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(3-nitrophenyl)acetamide
CID 11836294
2-[3-ethyl-2-(2-methyl-5-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-ethylphenyl)acetamide
CID 21368577
N-(3-methoxyphenyl)-2-[(5S)-2-(2-methylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide
CID 8716092
N-(2,6-dimethylphenyl)-2-[(5R)-2-(2-methylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide
CID 7974486
2-[[(5S)-5-(2-anilino-2-oxoethyl)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 7025639
2-[2-(3-acetylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(2,3-dichlorophenyl)acetamide
CID 11836371
N-(4-acetylphenyl)-2-(4-oxo-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-5-yl)acetamide
CID 42990608
2-[(5S)-2-(3-methoxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(3-methylphenyl)acetamide
CID 7324474
N-(3-methoxyphenyl)-2-[(5S)-2-(3-methylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide
CID 8715568
2-[2-(3-nitrophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetic acid
CID 5121673

Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-2-[(5S)-2-(2-methyl-5-nitrophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide?
The IUPAC name of N-(3-acetylphenyl)-2-[(5S)-2-(2-methyl-5-nitrophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide (CID 1217968) is N-(3-acetylphenyl)-2-[(5S)-2-(2-methyl-5-nitrophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide.
What is the SMILES notation for N-(3-acetylphenyl)-2-[(5S)-2-(2-methyl-5-nitrophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide?
The canonical SMILES for N-(3-acetylphenyl)-2-[(5S)-2-(2-methyl-5-nitrophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide is C=CCN1C(=O)[C@H](CC(=O)Nc2cccc(C(C)=O)c2)S/C1=N\c1cc([N+](=O)[O-])ccc1C.
What is the InChIKey of N-(3-acetylphenyl)-2-[(5S)-2-(2-methyl-5-nitrophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide?
The InChIKey is NUNOYKBRNARQPJ-ZPKJPUMHSA-N. The full InChI is InChI=1S/C23H22N4O5S/c1-4-10-26-22(30)20(13-21(29)24-17-7-5-6-16(11-17)15(3)28)33-23(26)25-19-12-18(27(31)32)9-8-14(19)2/h4-9,11-12,20H,1,10,13H2,2-3H3,(H,24,29)/b25-23-/t20-/m0/s1.
What are the key properties of N-(3-acetylphenyl)-2-[(5S)-2-(2-methyl-5-nitrophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide?
N-(3-acetylphenyl)-2-[(5S)-2-(2-methyl-5-nitrophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide has a molecular weight of 466.52 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-2-[(5S)-2-(2-methyl-5-nitrophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide is sourced from PubChem (CID 1217968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).