N-(4-chlorophenyl)-2-[(2E,5S)-4-oxo-2-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetamide

C21H25ClN4O2S — CID 136910586

IUPACN-(4-chlorophenyl)-2-[(2E,5S)-4-oxo-2-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetamide
SMILESCC1(C)[C@H]2CC[C@@]1(C)/C(=N/N=C1\NC(=O)[C@H](CC(=O)Nc3ccc(Cl)cc3)S1)C2
InChIInChI=1S/C21H25ClN4O2S/c1-20(2)12-8-9-21(20,3)16(10-12)25-26-19-24-18(28)15(29-19)11-17(27)23-14-6-4-13(22)5-7-14/h4-7,12,15H,8-11H2,1-3H3,(H,23,27)(H,24,26,28)/b25-16+/t12-,15-,21-/m0/s1
InChIKeySTBSAECSVDKQLU-DBIMNTDNSA-N
MW432.98 g/mol
LogP4.46
Rot. Bonds4

About N-(4-chlorophenyl)-2-[(2E,5S)-4-oxo-2-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetamide

N-(4-chlorophenyl)-2-[(2E,5S)-4-oxo-2-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetamide (PubChem CID 136910586) has the molecular formula C21H25ClN4O2S and a molecular weight of 432.98 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[(2E,5S)-4-oxo-2-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[(2E,5S)-4-oxo-2-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetamide
PubChem CID136910586
Molecular FormulaC21H25ClN4O2S
Molecular Weight432.98 g/mol
Exact Mass432.14
IUPAC NameN-(4-chlorophenyl)-2-[(2E,5S)-4-oxo-2-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetamide
SMILESCC1(C)[C@H]2CC[C@@]1(C)/C(=N/N=C1\NC(=O)[C@H](CC(=O)Nc3ccc(Cl)cc3)S1)C2
InChIInChI=1S/C21H25ClN4O2S/c1-20(2)12-8-9-21(20,3)16(10-12)25-26-19-24-18(28)15(29-19)11-17(27)23-14-6-4-13(22)5-7-14/h4-7,12,15H,8-11H2,1-3H3,(H,23,27)(H,24,26,28)/b25-16+/t12-,15-,21-/m0/s1
InChIKeySTBSAECSVDKQLU-DBIMNTDNSA-N
XLogP4.46
TPSA82.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.98
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-bromophenyl)-2-[(2E,5S)-4-oxo-2-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetamide
CID 135938171
2-[(2E,5S)-4-oxo-2-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 136912535
(2E)-5-[2-(4-bromophenyl)-2-oxoethyl]-2-[(E)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinylidene]-1,3-thiazolidin-4-one
CID 135706922
N-(4-chlorophenyl)-2-[(2E,5S)-4-oxo-2-[(E)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)hydrazinylidene]-1,3-thiazolidin-5-yl]acetamide
CID 135659653
N-(4-chlorophenyl)-2-[2-(1-cyclohexylethylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135408871
N-(4-chlorophenyl)-2-(4-oxo-2-phenylimino-1,3-thiazolidin-5-yl)acetamide
CID 135462150
2-[(2E)-2-(cyclopentylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 135555691
2-[(2Z)-2-[(E)-(4-chlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide
CID 135659010
2-[(5R)-2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide
CID 135691883
N-(4-bromophenyl)-2-[(2E,5S)-4-oxo-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazolidin-5-yl]acetamide
CID 136671598
N-(4-chlorophenyl)-2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetamide
CID 25220255
N-(4-chlorophenyl)-2-[(5S)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetamide
CID 93020224

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[(2E,5S)-4-oxo-2-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetamide?
The IUPAC name of N-(4-chlorophenyl)-2-[(2E,5S)-4-oxo-2-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetamide (CID 136910586) is N-(4-chlorophenyl)-2-[(2E,5S)-4-oxo-2-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-[(2E,5S)-4-oxo-2-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetamide?
The canonical SMILES for N-(4-chlorophenyl)-2-[(2E,5S)-4-oxo-2-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetamide is CC1(C)[C@H]2CC[C@@]1(C)/C(=N/N=C1\NC(=O)[C@H](CC(=O)Nc3ccc(Cl)cc3)S1)C2.
What is the InChIKey of N-(4-chlorophenyl)-2-[(2E,5S)-4-oxo-2-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetamide?
The InChIKey is STBSAECSVDKQLU-DBIMNTDNSA-N. The full InChI is InChI=1S/C21H25ClN4O2S/c1-20(2)12-8-9-21(20,3)16(10-12)25-26-19-24-18(28)15(29-19)11-17(27)23-14-6-4-13(22)5-7-14/h4-7,12,15H,8-11H2,1-3H3,(H,23,27)(H,24,26,28)/b25-16+/t12-,15-,21-/m0/s1.
What are the key properties of N-(4-chlorophenyl)-2-[(2E,5S)-4-oxo-2-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetamide?
N-(4-chlorophenyl)-2-[(2E,5S)-4-oxo-2-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetamide has a molecular weight of 432.98 g/mol, XLogP of 4.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-[(2E,5S)-4-oxo-2-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetamide is sourced from PubChem (CID 136910586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).