N-(4-bromophenyl)-2-[(2Z)-2-[(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide

C22H21BrN4O3S — CID 135706525

IUPACN-(4-bromophenyl)-2-[(2Z)-2-[(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
SMILESCOc1ccc2c(c1)CCCC2=N/N=C1/NC(=O)C(CC(=O)Nc2ccc(Br)cc2)S1
InChIInChI=1S/C22H21BrN4O3S/c1-30-16-9-10-17-13(11-16)3-2-4-18(17)26-27-22-25-21(29)19(31-22)12-20(28)24-15-7-5-14(23)6-8-15/h5-11,19H,2-4,12H2,1H3,(H,24,28)(H,25,27,29)
InChIKeyQGIXCFXEBSVMNB-UHFFFAOYSA-N
MW501.41 g/mol
LogP4.11
Rot. Bonds5

About N-(4-bromophenyl)-2-[(2Z)-2-[(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide

N-(4-bromophenyl)-2-[(2Z)-2-[(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide (PubChem CID 135706525) has the molecular formula C22H21BrN4O3S and a molecular weight of 501.41 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[(2Z)-2-[(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[(2Z)-2-[(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
PubChem CID135706525
Molecular FormulaC22H21BrN4O3S
Molecular Weight501.41 g/mol
Exact Mass500.05
IUPAC NameN-(4-bromophenyl)-2-[(2Z)-2-[(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
SMILESCOc1ccc2c(c1)CCCC2=N/N=C1/NC(=O)C(CC(=O)Nc2ccc(Br)cc2)S1
InChIInChI=1S/C22H21BrN4O3S/c1-30-16-9-10-17-13(11-16)3-2-4-18(17)26-27-22-25-21(29)19(31-22)12-20(28)24-15-7-5-14(23)6-8-15/h5-11,19H,2-4,12H2,1H3,(H,24,28)(H,25,27,29)
InChIKeyQGIXCFXEBSVMNB-UHFFFAOYSA-N
XLogP4.11
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.41
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-[(2Z)-2-[(E)-3,4-dihydro-2H-naphthalen-1-ylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide
CID 135998691
2-[(2E,5R)-2-[(Z)-3,4-dihydro-2H-naphthalen-1-ylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(2-methoxyphenyl)acetamide
CID 135572131
N-(3-chloro-4-methylphenyl)-2-[(2Z)-2-(3,4-dihydro-2H-naphthalen-1-ylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135834241
N-(4-bromophenyl)-2-(6-methoxy-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 23935855
N-(4-bromophenyl)-2-[(2E,5S)-4-oxo-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazolidin-5-yl]acetamide
CID 136671598
2-[(5S)-2-cyclopentylimino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide
CID 135745346
2-[(2E)-2-(butan-2-ylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide
CID 135666051
N-(4-methoxyphenyl)-2-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135427527
methyl 2-[(4Z,5S)-4-[(Z)-[(5R)-5-[2-(4-bromoanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]-2-oxo-1,3-thiazolidin-5-yl]acetate
CID 136836274
2-[(2Z)-2-[(E)-3,3-dimethylbutan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide
CID 171982494
2-[2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide
CID 135517925
N-(4-methoxyphenyl)-2-[(2Z)-4-oxo-2-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)hydrazinylidene]-1,3-thiazolidin-5-yl]acetamide
CID 135488472

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[(2Z)-2-[(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide?
The IUPAC name of N-(4-bromophenyl)-2-[(2Z)-2-[(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide (CID 135706525) is N-(4-bromophenyl)-2-[(2Z)-2-[(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[(2Z)-2-[(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide?
The canonical SMILES for N-(4-bromophenyl)-2-[(2Z)-2-[(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide is COc1ccc2c(c1)CCCC2=N/N=C1/NC(=O)C(CC(=O)Nc2ccc(Br)cc2)S1.
What is the InChIKey of N-(4-bromophenyl)-2-[(2Z)-2-[(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide?
The InChIKey is QGIXCFXEBSVMNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN4O3S/c1-30-16-9-10-17-13(11-16)3-2-4-18(17)26-27-22-25-21(29)19(31-22)12-20(28)24-15-7-5-14(23)6-8-15/h5-11,19H,2-4,12H2,1H3,(H,24,28)(H,25,27,29).
What are the key properties of N-(4-bromophenyl)-2-[(2Z)-2-[(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide?
N-(4-bromophenyl)-2-[(2Z)-2-[(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide has a molecular weight of 501.41 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[(2Z)-2-[(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide is sourced from PubChem (CID 135706525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).