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

C22H21Cl2N3O2S — CID 1498567

IUPACN-(2,3-dichlorophenyl)-2-[(5S)-2-(3,4-dimethylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide
SMILESC=CCN1C(=O)[C@H](CC(=O)Nc2cccc(Cl)c2Cl)S/C1=N\c1ccc(C)c(C)c1
InChIInChI=1S/C22H21Cl2N3O2S/c1-4-10-27-21(29)18(12-19(28)26-17-7-5-6-16(23)20(17)24)30-22(27)25-15-9-8-13(2)14(3)11-15/h4-9,11,18H,1,10,12H2,2-3H3,(H,26,28)/b25-22-/t18-/m0/s1
InChIKeyHPOQTWRKSTXAKN-FGGSVNHKSA-N
MW462.40 g/mol
LogP5.76
Rot. Bonds6

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

N-(2,3-dichlorophenyl)-2-[(5S)-2-(3,4-dimethylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide (PubChem CID 1498567) has the molecular formula C22H21Cl2N3O2S and a molecular weight of 462.40 g/mol. Its IUPAC name is N-(2,3-dichlorophenyl)-2-[(5S)-2-(3,4-dimethylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide.

Molecular Properties

Compound NameN-(2,3-dichlorophenyl)-2-[(5S)-2-(3,4-dimethylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide
PubChem CID1498567
Molecular FormulaC22H21Cl2N3O2S
Molecular Weight462.40 g/mol
Exact Mass461.07
IUPAC NameN-(2,3-dichlorophenyl)-2-[(5S)-2-(3,4-dimethylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide
SMILESC=CCN1C(=O)[C@H](CC(=O)Nc2cccc(Cl)c2Cl)S/C1=N\c1ccc(C)c(C)c1
InChIInChI=1S/C22H21Cl2N3O2S/c1-4-10-27-21(29)18(12-19(28)26-17-7-5-6-16(23)20(17)24)30-22(27)25-15-9-8-13(2)14(3)11-15/h4-9,11,18H,1,10,12H2,2-3H3,(H,26,28)/b25-22-/t18-/m0/s1
InChIKeyHPOQTWRKSTXAKN-FGGSVNHKSA-N
XLogP5.76
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.40
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3-acetylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(2,3-dichlorophenyl)acetamide
CID 11836371
2-[(5S)-2-(3-chloro-4-methylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(2,3-dimethylphenyl)acetamide
CID 1218059
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-(2,5-dimethylphenyl)-2-[2-(4-methylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide
CID 18207087
2-[(5S)-2-(3-chloro-2-methylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(2-fluorophenyl)acetamide
CID 27523379
N-(2,3-dichlorophenyl)-2-[2-(3,5-dimethylphenyl)imino-3-(2-methoxyethyl)-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 3381069
N-(2,6-dimethylphenyl)-2-[(5S)-4-oxo-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide
CID 2185030
N-(2,3-dichlorophenyl)-2-[2-(3,5-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 45143362
N-(2,3-dichlorophenyl)-2-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 5174487
2-[2-(4-methylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(2-nitrophenyl)acetamide
CID 45143247
N-(2,3-dichlorophenyl)-2-[2-(3,5-dimethylphenyl)imino-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 46802663
N-(2,6-dimethylphenyl)-2-[2-(3,4-dimethylphenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 4054994

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dichlorophenyl)-2-[(5S)-2-(3,4-dimethylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide?
The IUPAC name of N-(2,3-dichlorophenyl)-2-[(5S)-2-(3,4-dimethylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide (CID 1498567) is N-(2,3-dichlorophenyl)-2-[(5S)-2-(3,4-dimethylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide.
What is the SMILES notation for N-(2,3-dichlorophenyl)-2-[(5S)-2-(3,4-dimethylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide?
The canonical SMILES for N-(2,3-dichlorophenyl)-2-[(5S)-2-(3,4-dimethylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide is C=CCN1C(=O)[C@H](CC(=O)Nc2cccc(Cl)c2Cl)S/C1=N\c1ccc(C)c(C)c1.
What is the InChIKey of N-(2,3-dichlorophenyl)-2-[(5S)-2-(3,4-dimethylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide?
The InChIKey is HPOQTWRKSTXAKN-FGGSVNHKSA-N. The full InChI is InChI=1S/C22H21Cl2N3O2S/c1-4-10-27-21(29)18(12-19(28)26-17-7-5-6-16(23)20(17)24)30-22(27)25-15-9-8-13(2)14(3)11-15/h4-9,11,18H,1,10,12H2,2-3H3,(H,26,28)/b25-22-/t18-/m0/s1.
What are the key properties of N-(2,3-dichlorophenyl)-2-[(5S)-2-(3,4-dimethylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide?
N-(2,3-dichlorophenyl)-2-[(5S)-2-(3,4-dimethylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide has a molecular weight of 462.40 g/mol, XLogP of 5.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dichlorophenyl)-2-[(5S)-2-(3,4-dimethylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide is sourced from PubChem (CID 1498567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).